[5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 314467
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H17ClN2O2/c18-15-3-1-2-13-14-9-20(7-6-16(14)19-17(13)15)8-11-4-5-12(10-21)22-11/h1-5,19,21H,6-10H2
• InChIKey: POUJPWJZJRVWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]methanol
• 别名: {5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.692527
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6085021
• LogD (pH = 7.4): 2.2659051
• Log P: 2.2860086
• 摩尔折射率: 87.4864 cm^3
• 极化性: 34.40148 Å^3
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.1
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 3