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

• ChemBase编号: 205641
• 分子式: C27H22ClN3O
• 平均质量: 439.93608
• 单一同位素质量: 439.14514002
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(Cl)ccc1)CCc1ccccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H22ClN3O/c28-20-10-6-9-19(15-20)17-29-27(32)25-16-22-21-11-4-5-12-23(21)31-26(22)24(30-25)14-13-18-7-2-1-3-8-18/h1-12,15-16,31H,13-14,17H2,(H,29,32)
• InChIKey: WKHWMGRVAHLXEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261551
• PubChem CID: 5576003

理论计算性质

• Acid pKa: 12.839044
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.072126
• LogD (pH = 7.4): 6.0721745
• Log P: 6.0721765
• 摩尔折射率: 128.2502 cm^3
• 极化性: 51.476334 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