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

• ChemBase编号: 205472
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H27N3O2/c1-18(2)20-10-12-21(13-11-20)27-28-24(23-6-4-5-7-25(23)31-28)16-26(32-27)29(33)30-17-19-8-14-22(34-3)15-9-19/h4-16,18,31H,17H2,1-3H3,(H,30,33)
• InChIKey: QRNUBGNGCMKPQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261382
• PubChem CID: 5575867

理论计算性质

• Acid pKa: 12.393175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.178261
• LogD (pH = 7.4): 6.1782627
• Log P: 6.1782665
• 摩尔折射率: 134.9492 cm^3
• 极化性: 55.515774 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 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