2-(dimethyl-1,2-oxazol-4-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

• ChemBase编号: 540298
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(onc1C)C)CC(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C14H21N3O3/c1-4-5-17-8-11(6-14(17)19)15-13(18)7-12-9(2)16-20-10(12)3/h11H,4-8H2,1-3H3,(H,15,18)
• InChIKey: BYFUTHXHHWLEBN-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-propylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-(5-oxo-1-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.93645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15386498
• LogD (pH = 7.4): -0.15381812
• Log P: -0.15381752
• 摩尔折射率: 74.6411 cm^3
• 极化性: 28.161499 Å^3
• 极化表面积: 75.44 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: 0.92
• LOG S: -1.99
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3