N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 664433
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-14(2)20-21-17(13-26-20)11-22(3)19(25)12-23-10-16(9-18(23)24)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
• InChIKey: OHJSXGRSVJFSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.44892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0919666
• LogD (pH = 7.4): 2.0925536
• Log P: 2.092561
• 摩尔折射率: 102.3623 cm^3
• 极化性: 39.56624 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.12
• LOG S: -3.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6