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

• ChemBase编号: 657124
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-7-24-18(23)15-11(4)14(12(5)19-15)17(22)21(6)8-13-9-25-16(20-13)10(2)3/h9-10,19H,7-8H2,1-6H3
• InChIKey: BNVQZTCAGKDUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.176445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1751208
• LogD (pH = 7.4): 3.1756444
• Log P: 3.1757157
• 摩尔折射率: 99.4718 cm^3
• 极化性: 37.21243 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.14
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7