1-(2,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205615
• 分子式: C30H29N3O5
• 平均质量: 511.56836
• 单一同位素质量: 511.21072104
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C30H29N3O5/c1-35-19-10-12-25(36-2)22(16-19)29-28-21(20-7-5-6-8-23(20)32-28)17-24(33-29)30(34)31-14-13-18-9-11-26(37-3)27(15-18)38-4/h5-12,15-17,32H,13-14H2,1-4H3,(H,31,34)
• InChIKey: YWCSWKZNAUCOBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261525
• PubChem CID: 5575981

理论计算性质

• Acid pKa: 12.164486
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.748904
• LogD (pH = 7.4): 4.7488985
• Log P: 4.7489047
• 摩尔折射率: 144.903 cm^3
• 极化性: 59.33723 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds