N-cyclopentyl-2-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)propanamide

• ChemBase编号: 596527
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(=O)n(c(c(o1)C)C)C(C(=O)NC1CCCC1)C
• Canonical SMILES: CC(n1c(=O)oc(c1C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C13H20N2O3/c1-8-10(3)18-13(17)15(8)9(2)12(16)14-11-6-4-5-7-11/h9,11H,4-7H2,1-3H3,(H,14,16)
• InChIKey: LGTHYPMZMRNWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)propanamide
• IUPAC传统名: N-cyclopentyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3-yl)propanamide
• 别名: N-cyclopentyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.353491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4454231
• LogD (pH = 7.4): 1.4454231
• Log P: 1.4454231
• 摩尔折射率: 68.6403 cm^3
• 极化性: 26.118824 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.55
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 3