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

• ChemBase编号: 206965
• 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)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C29H27N3O5/c1-34-23-12-8-5-9-17(23)16-30-29(33)22-15-20-19-10-6-7-11-21(19)31-27(20)26(32-22)18-13-24(35-2)28(37-4)25(14-18)36-3/h5-15,31H,16H2,1-4H3,(H,30,33)
• InChIKey: SLVBHSNLWUMDNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262875
• PubChem CID: 5576747

理论计算性质

• Acid pKa: 12.348965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4602394
• LogD (pH = 7.4): 4.4602394
• Log P: 4.4602437
• 摩尔折射率: 140.148 cm^3
• 极化性: 57.48633 Å^3
• 极化表面积: 94.7 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