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

• ChemBase编号: 207012
• 分子式: C28H25N3O4
• 平均质量: 467.5158
• 单一同位素质量: 467.1845063
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC(c1ccccc1)O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C28H25N3O4/c1-34-24-14-8-12-19(27(24)35-2)25-26-20(18-11-6-7-13-21(18)30-26)15-22(31-25)28(33)29-16-23(32)17-9-4-3-5-10-17/h3-15,23,30,32H,16H2,1-2H3,(H,29,33)
• InChIKey: CMQFNNYYPPEDAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262922
• PubChem CID: 5915232

理论计算性质

• Acid pKa: 12.161296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.1452503
• LogD (pH = 7.4): 4.1452446
• Log P: 4.1452513
• 摩尔折射率: 133.1841 cm^3
• 极化性: 54.943817 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