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

• ChemBase编号: 204596
• 分子式: C27H21Cl2N3O
• 平均质量: 474.38114
• 单一同位素质量: 473.10616767
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(c(cc1)Cl)Cl)CCc1ccccc1
• Canonical SMILES: O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C27H21Cl2N3O/c28-21-12-10-18(14-22(21)29)16-30-27(33)25-15-20-19-8-4-5-9-23(19)32-26(20)24(31-25)13-11-17-6-2-1-3-7-17/h1-10,12,14-15,32H,11,13,16H2,(H,30,33)
• InChIKey: RNTPQFZEKJKNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260506
• PubChem CID: 5574984

理论计算性质

• Acid pKa: 12.839038
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.676171
• LogD (pH = 7.4): 6.676219
• Log P: 6.676221
• 摩尔折射率: 133.055 cm^3
• 极化性: 53.322712 Å^3
• 极化表面积: 57.78 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