2-(dimethyl-1,2-oxazol-4-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 637479
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(onc1C)C)CC(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-14-18(15(2)26-22-14)12-19(24)21-17-11-20(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,21,24)
• InChIKey: QMEMULKFODTKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4245076
• LogD (pH = 7.4): 1.4245545
• Log P: 1.4245552
• 摩尔折射率: 99.3371 cm^3
• 极化性: 37.704002 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.79
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7