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

• ChemBase编号: 187112
• 分子式: C19H16Cl2N2O2
• 平均质量: 375.24854
• 单一同位素质量: 374.05888312
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(cc(cc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(cc2Cl)Cl)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H16Cl2N2O2/c1-25-19(24)16-9-13-11-4-2-3-5-15(11)22-18(13)17(23-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,22-23H,9H2,1H3
• InChIKey: GRNZPDVXMDBGHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243022
• PubChem CID: 3522616

理论计算性质

• Acid pKa: 15.183899
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.410139
• LogD (pH = 7.4): 4.4183044
• Log P: 4.4184093
• 摩尔折射率: 98.071 cm^3
• 极化性: 39.616158 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds