1-(3,4-dimethoxyphenyl)-N-(2-hydroxy-2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207281
• 分子式: C28H25N3O4
• 平均质量: 467.5158
• 单一同位素质量: 467.1845063
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C28H25N3O4/c1-34-24-13-12-18(14-25(24)35-2)26-27-20(19-10-6-7-11-21(19)30-27)15-22(31-26)28(33)29-16-23(32)17-8-4-3-5-9-17/h3-15,23,30,32H,16H2,1-2H3,(H,29,33)
• InChIKey: ONQZJBUBDQWLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-N-(2-hydroxy-2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-N-(2-hydroxy-2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263191
• PubChem CID: 5854759

理论计算性质

• Acid pKa: 12.372723
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.145246
• LogD (pH = 7.4): 4.145247
• Log P: 4.1452513
• 摩尔折射率: 133.1841 cm^3
• 极化性: 54.936554 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds