N-cyclohexyl-2-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)butanamide

• ChemBase编号: 467431
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(=O)n(c(c(o1)C)C)C(C(=O)NC1CCCCC1)CC
• Canonical SMILES: CCC(n1c(=O)oc(c1C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C15H24N2O3/c1-4-13(17-10(2)11(3)20-15(17)19)14(18)16-12-8-6-5-7-9-12/h12-13H,4-9H2,1-3H3,(H,16,18)
• InChIKey: RKJBTCFNUNWCPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.446556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4125142
• LogD (pH = 7.4): 2.4125142
• Log P: 2.4125142
• 摩尔折射率: 77.7653 cm^3
• 极化性: 29.787334 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.7
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 4