1-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 213003
• 分子式: C27H20ClN3O3
• 平均质量: 469.919
• 单一同位素质量: 469.1193192
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H20ClN3O3/c28-18-8-5-16(6-9-18)11-12-29-27(32)22-14-20-19-3-1-2-4-21(19)30-26(20)25(31-22)17-7-10-23-24(13-17)34-15-33-23/h1-10,13-14,30H,11-12,15H2,(H,29,32)
• InChIKey: NLZAGXKRVGNLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164268913
• PubChem CID: 6236022

理论计算性质

• Acid pKa: 12.377145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.606863
• LogD (pH = 7.4): 5.606864
• Log P: 5.6068683
• 摩尔折射率: 129.6219 cm^3
• 极化性: 53.576984 Å^3
• 极化表面积: 76.24 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