Metabolite M15 (Ketoconazole)
- Name
- M15 (Ketoconazole)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 420.29
Monoisotopic: 419.0803469 - Chemical Formula
- C20H19Cl2N3O3
- InChI Key
- JJAHMLRQDQLJJE-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19Cl2N3O3/c21-14-1-6-18(19(22)9-14)20(12-25-8-7-24-13-25)27-11-17(28-20)10-26-16-4-2-15(23)3-5-16/h1-9,13,17H,10-12,23H2
- IUPAC Name
- 4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}aniline
- SMILES
- NC1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
- Reactions
- Ketoconazole M9 (Ketoconazole)
- M9 (Ketoconazole) M12 (Ketoconazole)
- M9 (Ketoconazole) Ketoconazole iminium ion
- M9 (Ketoconazole) M10 (Ketoconazole)
- M10 (Ketoconazole) M15 (Ketoconazole)
- Ketoconazole M9 (Ketoconazole)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.97612 predictedDeepCCS 1.0 (2019) [M+H]+ 191.3341 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.05408 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 14869547
- Predicted Properties
Property Value Source logP 4.18 Chemaxon pKa (Strongest Basic) 6.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 108.02 m3·mol-1 Chemaxon Polarizability 41.63 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon