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

• ChemBase编号: 205130
• 分子式: C30H29N3O2
• 平均质量: 463.57016
• 单一同位素质量: 463.22597718
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C30H29N3O2/c1-19(2)21-10-12-22(13-11-21)28-29-25(24-6-4-5-7-26(24)32-29)18-27(33-28)30(34)31-17-16-20-8-14-23(35-3)15-9-20/h4-15,18-19,32H,16-17H2,1-3H3,(H,31,34)
• InChIKey: DRKMGPURDZQZME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261040
• PubChem CID: 5575623

理论计算性质

• Acid pKa: 12.396376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.466922
• LogD (pH = 7.4): 6.4669237
• Log P: 6.466928
• 摩尔折射率: 139.7042 cm^3
• 极化性: 57.36494 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 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