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

• ChemBase编号: 207452
• 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)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H27N3O5/c1-34-19-11-9-17(10-12-19)16-30-29(33)23-15-21-20-7-5-6-8-22(20)31-27(21)26(32-23)18-13-24(35-2)28(37-4)25(14-18)36-3/h5-15,31H,16H2,1-4H3,(H,30,33)
• InChIKey: GYXOKMNSBOMACE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263362
• PubChem CID: 5577226

理论计算性质

• Acid pKa: 12.349067
• 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: 57.486076 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