4-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 542654
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)19-21-13(3)17(25-19)18(24)20-11-14-6-8-15(9-7-14)22-10-4-5-16(22)23/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,24)
• InChIKey: NUESKWHXDZSTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3899465
• LogD (pH = 7.4): 2.390003
• Log P: 2.390004
• 摩尔折射率: 98.746 cm^3
• 极化性: 37.43867 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5