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

• ChemBase编号: 204484
• 分子式: C27H23N3O
• 平均质量: 405.49102
• 单一同位素质量: 405.18411237
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C27H23N3O/c1-18-9-5-6-12-20(18)25-26-22(21-13-7-8-14-23(21)29-26)17-24(30-25)27(31)28-16-15-19-10-3-2-4-11-19/h2-14,17,29H,15-16H2,1H3,(H,28,31)
• InChIKey: SMMYQSJZQJESDF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260394
• PubChem CID: 5574918

理论计算性质

• Acid pKa: 12.382914
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.893008
• LogD (pH = 7.4): 5.8930073
• Log P: 5.8930116
• 摩尔折射率: 124.0914 cm^3
• 极化性: 51.22704 Å^3
• 极化表面积: 57.78 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