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

• ChemBase编号: 830726
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(onc1C)C)CC(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-13-17(14(2)25-21-13)11-18(23)20-16-10-19(24)22(12-16)9-8-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,20,23)
• InChIKey: GIDXPFURRAUHIF-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-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.050726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.979939
• LogD (pH = 7.4): 0.97998583
• Log P: 0.9799865
• 摩尔折射率: 94.7361 cm^3
• 极化性: 35.867043 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6