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

• ChemBase编号: 456837
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(=O)n(c(c(o1)C)C)C(C(=O)NC1CCCCC1)C
• Canonical SMILES: CC(n1c(=O)oc(c1C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C14H22N2O3/c1-9-11(3)19-14(18)16(9)10(2)13(17)15-12-7-5-4-6-8-12/h10,12H,4-8H2,1-3H3,(H,15,17)
• InChIKey: DJWSTQQTDIRMRP-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)propanamide
• IUPAC传统名: N-cyclohexyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3-yl)propanamide
• 别名: N-cyclohexyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.40849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8899918
• LogD (pH = 7.4): 1.8899918
• Log P: 1.8899918
• 摩尔折射率: 73.2413 cm^3
• 极化性: 27.95237 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: 2.33
• LOG S: -3.13
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 3