Metabolite Demethylated metabolite, Doxazosin
- Name
- Demethylated metabolite, Doxazosin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 451.4751
Monoisotopic: 451.185568935 - Chemical Formula
- C23H25N5O5
- InChI Key
- RUZYUOTYCVRMRZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
- IUPAC Name
- 2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
- SMILES
- COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
- Reactions
- Doxazosin Demethylated metabolite, Doxazosin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 237.701956 predictedDarkChem Lite v0.1.0 [M-H]- 194.00697 predictedDeepCCS 1.0 (2019) [M-H]- 237.701956 predictedDarkChem Lite v0.1.0 [M-H]- 237.701956 predictedDarkChem Lite v0.1.0 [M-H]- 194.00697 predictedDeepCCS 1.0 (2019) [M-H]- 194.00697 predictedDeepCCS 1.0 (2019) [M+H]+ 237.511756 predictedDarkChem Lite v0.1.0 [M+H]+ 196.36497 predictedDeepCCS 1.0 (2019) [M+H]+ 237.511756 predictedDarkChem Lite v0.1.0 [M+H]+ 237.511756 predictedDarkChem Lite v0.1.0 [M+H]+ 196.36497 predictedDeepCCS 1.0 (2019) [M+H]+ 196.36497 predictedDeepCCS 1.0 (2019) [M+Na]+ 236.956256 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.68077 predictedDeepCCS 1.0 (2019) [M+Na]+ 236.956256 predictedDarkChem Lite v0.1.0 [M+Na]+ 236.956256 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.68077 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.68077 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.79 mg/mL ALOGPS logP 2.53 ALOGPS logP 2.14 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 12.67 Chemaxon pKa (Strongest Basic) 7.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 112.27 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 121.64 m3·mol-1 Chemaxon Polarizability 47.17 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon