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

• ChemBase编号: 491329
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H23N3O3S/c1-6-23-17(22)14-10(2)15(19-12(14)4)16(21)20(5)8-7-13-11(3)18-9-24-13/h9,19H,6-8H2,1-5H3
• InChIKey: HPSSCCZSISOYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.099746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.279799
• LogD (pH = 7.4): 2.2800477
• Log P: 2.2801278
• 摩尔折射率: 95.5929 cm^3
• 极化性: 35.3802 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: 1.6
• LOG S: -3.11
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7