Metabolite Deaminated N,N′-didebutyl-dronedarone
- Name
- Deaminated N,N′-didebutyl-dronedarone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- N9M9R8L6HY
- CAS number
- Not Available
- Weight
- Average: 445.53
Monoisotopic: 445.155908767 - Chemical Formula
- C23H27NO6S
- InChI Key
- KOCBODZSBFXCPL-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H27NO6S/c1-3-4-6-21-22(19-15-17(24-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15,24-25H,3-6,13-14H2,1-2H3
- IUPAC Name
- N-{2-butyl-3-[4-(3-hydroxypropoxy)benzoyl]-1-benzofuran-5-yl}methanesulfonamide
- SMILES
- CCCCC1=C(C(=O)C2=CC=C(OCCCO)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2
- Reactions
- Dronedarone N-debutyl-dronedarone
- N-debutyl-dronedarone N,N'-didebutyl-dronedarone
- N-debutyl-dronedarone Phenol-dronedarone
- Phenol-dronedarone Phenol-dronedarone glucuronide
- N-debutyl-dronedarone Propanoic acid-dronedarone
- N-debutyl-dronedarone Deaminated N,N′-didebutyl-dronedarone
- Deaminated N,N′-didebutyl-dronedarone Deaminated N,N′-didebutyl-dronedarone glucuronide
- Dronedarone N-debutyl-dronedarone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.30727 predictedDeepCCS 1.0 (2019) [M+H]+ 208.66527 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.75844 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0113 mg/mL ALOGPS logP 4.08 ALOGPS logP 2.79 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.22 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.84 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 118.65 m3·mol-1 Chemaxon Polarizability 48.94 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon