N-(2-hydroxy-2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207207
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C29H27N3O5/c1-35-24-13-18(14-25(36-2)28(24)37-3)26-27-20(19-11-7-8-12-21(19)31-27)15-22(32-26)29(34)30-16-23(33)17-9-5-4-6-10-17/h4-15,23,31,33H,16H2,1-3H3,(H,30,34)
• InChIKey: GXSPKXSIJAHRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263117
• PubChem CID: 5907098

理论计算性质

• Acid pKa: 12.342933
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.9875755
• LogD (pH = 7.4): 3.9875755
• Log P: 3.98758
• 摩尔折射率: 139.6473 cm^3
• 极化性: 57.426285 Å^3
• 极化表面积: 105.7 Å^2
• 可自由旋转的化学键: 8
• 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