(5-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol

• ChemBase ID: 450475
• Molecular Formular: C23H21ClN2O2
• Molecular Mass: 392.87804
• Monoisotopic Mass: 392.1291556
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1cccc(c1)Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21ClN2O2/c24-16-5-3-4-15(12-16)23-22-20(19-6-1-2-7-21(19)25-22)10-11-26(23)13-17-8-9-18(14-27)28-17/h1-9,12,23,25,27H,10-11,13-14H2
• InChIKey: QJVAANAXQFKKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• Synonyms: (5-{[1-(3-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72476
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.011395
• LogD (pH = 7.4): 4.293845
• Log P: 4.29895
• Molar Refractivity: 111.6588 cm^3
• Polarizability: 43.983562 Å^3
• Polar Surface Area: 52.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.43
• LOG S: -5.22
• Polar Surface Area: 52.4 Å^2
• Rotatable Bonds: 4