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

• ChemBase编号: 206668
• 分子式: C27H23N3O2
• 平均质量: 421.49042
• 单一同位素质量: 421.17902699
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C27H23N3O2/c1-17-11-13-18(14-12-17)16-28-27(31)23-15-21-19-7-3-5-9-22(19)29-26(21)25(30-23)20-8-4-6-10-24(20)32-2/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: IUDJNCQZWSYDDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262578
• PubChem CID: 5576486

理论计算性质

• Acid pKa: 12.196801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.4466777
• LogD (pH = 7.4): 5.446673
• Log P: 5.4466786
• 摩尔折射率: 125.7996 cm^3
• 极化性: 51.83033 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 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