ethyl 3,5-dimethyl-4-[methyl(quinolin-5-ylmethyl)carbamoyl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 492203
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C21H23N3O3/c1-5-27-21(26)19-13(2)18(14(3)23-19)20(25)24(4)12-15-8-6-10-17-16(15)9-7-11-22-17/h6-11,23H,5,12H2,1-4H3
• InChIKey: LWJSNEDGJAGSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[methyl(quinolin-5-ylmethyl)carbamoyl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[methyl(quinolin-5-ylmethyl)carbamoyl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-{[methyl(5-quinolinylmethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.179313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2084346
• LogD (pH = 7.4): 3.2262228
• Log P: 3.2265189
• 摩尔折射率: 105.0648 cm^3
• 极化性: 40.555103 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.24
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6