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

• ChemBase编号: 204373
• 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)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H23N3O2/c1-17-7-3-4-8-20(17)25-26-22(21-9-5-6-10-23(21)29-26)15-24(30-25)27(31)28-16-18-11-13-19(32-2)14-12-18/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: SHXQUMLKACODFU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260283
• PubChem CID: 5574847

理论计算性质

• Acid pKa: 12.379713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.446676
• LogD (pH = 7.4): 5.446675
• Log P: 5.4466786
• 摩尔折射率: 125.7996 cm^3
• 极化性: 51.824345 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