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

• ChemBase编号: 434072
• 分子式: C23H21FN2O2
• 平均质量: 376.4234432
• 单一同位素质量: 376.15870614
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN2O2/c24-16-7-5-15(6-8-16)23-22-20(19-3-1-2-4-21(19)25-22)11-12-26(23)13-17-9-10-18(14-27)28-17/h1-10,23,25,27H,11-14H2
• InChIKey: AMPXKAQAWOPXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(4-fluorophenyl)-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): 3.4809864
• LogD (pH = 7.4): 3.830699
• Log P: 3.8376074
• 摩尔折射率: 107.0704 cm^3
• 极化性: 41.76416 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: 3.86
• LOG S: -4.84
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4