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

• ChemBase编号: 549963
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H21N3O2S/c1-2-4-16-20-15(12-24-16)18(23)19-11-13-6-8-14(9-7-13)21-10-3-5-17(21)22/h6-9,12H,2-5,10-11H2,1H3,(H,19,23)
• InChIKey: HDXKEWABZDMRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4136248
• LogD (pH = 7.4): 2.413627
• Log P: 2.4136271
• 摩尔折射率: 94.0249 cm^3
• 极化性: 35.68005 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6