1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 318008
• 分子式: C25H19ClN2O2
• 平均质量: 414.88356
• 单一同位素质量: 414.11350554
• SMILES: N1(C(=O)C(=O)c2ccccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H19ClN2O2/c26-18-10-6-9-17(15-18)23-22-20(19-11-4-5-12-21(19)27-22)13-14-28(23)25(30)24(29)16-7-2-1-3-8-16/h1-12,15,23,27H,13-14H2
• InChIKey: ALACVSBEXUHBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
• 别名: 2-[1-(3-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.179976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3023067
• LogD (pH = 7.4): 5.3023067
• Log P: 5.3023067
• 摩尔折射率: 117.8451 cm^3
• 极化性: 46.31735 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.42
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3