N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 626704
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nc(sc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H19N3O3S/c1-11-18-13(10-24-11)7-16(21)19-12-8-17(22)20(9-12)14-5-3-4-6-15(14)23-2/h3-6,10,12H,7-9H2,1-2H3,(H,19,21)
• InChIKey: OVKLPPJFQZDZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.800714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9380124
• LogD (pH = 7.4): 0.9393531
• Log P: 0.9393703
• 摩尔折射率: 89.7032 cm^3
• 极化性: 34.752506 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.52
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5