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

• ChemBase编号: 204643
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(cc1)OC)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H27N3O2/c1-34-22-14-11-21(12-15-22)17-18-30-29(33)27-19-24-23-9-5-6-10-25(23)32-28(24)26(31-27)16-13-20-7-3-2-4-8-20/h2-12,14-15,19,32H,13,16-18H2,1H3,(H,30,33)
• InChIKey: QVQOUIICEATREP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260553
• PubChem CID: 5575013

理论计算性质

• Acid pKa: 12.842359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.59907
• LogD (pH = 7.4): 5.5991197
• Log P: 5.5991216
• 摩尔折射率: 134.6636 cm^3
• 极化性: 54.0103 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 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