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

• ChemBase编号: 450475
• 分子式: C23H21ClN2O2
• 平均质量: 392.87804
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (5-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(3-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72476
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.011395
• LogD (pH = 7.4): 4.293845
• Log P: 4.29895
• 摩尔折射率: 111.6588 cm^3
• 极化性: 43.983562 Å^3
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.22
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4