1-(3-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 613095
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C28H28N2O3/c1-18(31)20-9-6-8-19(16-20)17-30-15-14-22-21-10-4-5-12-24(21)29-26(22)27(30)23-11-7-13-25(32-2)28(23)33-3/h4-13,16,27,29H,14-15,17H2,1-3H3
• InChIKey: HYLQPRGSYLXKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.851511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5856285
• LogD (pH = 7.4): 4.72226
• Log P: 4.7243123
• 摩尔折射率: 131.0989 cm^3
• 极化性: 51.614048 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.25
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4