ethyl 5-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 440087
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-8-24-18(23)14-9(2)15(19-10(14)3)17(22)21(7)11(4)16-12(5)25-13(6)20-16/h11,19H,8H2,1-7H3
• InChIKey: FPVJWVZCAPPWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.08544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1435347
• LogD (pH = 7.4): 3.1466985
• Log P: 3.1468186
• 摩尔折射率: 99.8206 cm^3
• 极化性: 37.134792 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: 2.19
• LOG S: -3.71
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6