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

• ChemBase编号: 206497
• 分子式: C28H23Cl2N3O
• 平均质量: 488.40772
• 单一同位素质量: 487.12181773
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1c(cc(cc1)Cl)Cl)CCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H23Cl2N3O/c29-20-12-11-19(23(30)16-20)14-15-31-28(34)26-17-22-21-8-4-5-9-24(21)33-27(22)25(32-26)13-10-18-6-2-1-3-7-18/h1-9,11-12,16-17,33H,10,13-15H2,(H,31,34)
• InChIKey: HPZYDTQAMOVLHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262407
• PubChem CID: 5576254

理论计算性质

• Acid pKa: 12.842358
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.964831
• LogD (pH = 7.4): 6.9648805
• Log P: 6.9648824
• 摩尔折射率: 137.81 cm^3
• 极化性: 55.14289 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 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