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

• ChemBase编号: 205412
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1cc(c(cc1)OC)OC)CCc1ccccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2nc(CCc3ccccc3)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C30H29N3O3/c1-35-27-15-13-21(18-28(27)36-2)16-17-31-30(34)26-19-23-22-10-6-7-11-24(22)33-29(23)25(32-26)14-12-20-8-4-3-5-9-20/h3-11,13,15,18-19,33H,12,14,16-17H2,1-2H3,(H,31,34)
• InChIKey: DJIFDVWGJNDSRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261322
• PubChem CID: 5575805

理论计算性质

• Acid pKa: 12.842359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.441399
• LogD (pH = 7.4): 5.441448
• Log P: 5.4414506
• 摩尔折射率: 141.1268 cm^3
• 极化性: 56.48984 Å^3
• 极化表面积: 76.24 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