2-(dimethyl-1,3-thiazol-5-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 397276
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc(nc1C)C)CC(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-14-18(26-15(2)21-14)12-19(24)22-17-11-20(25)23(13-17)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,22,24)
• InChIKey: KWINFCKEPWZFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.301204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7728648
• LogD (pH = 7.4): 1.7747216
• Log P: 1.7747453
• 摩尔折射率: 102.1786 cm^3
• 极化性: 39.4858 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.37
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7