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

• ChemBase编号: 662124
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: n1(c(=O)oc(c1C)C)CC(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)oc(c1C)C)C1CCCCC1
• InChI: InChI=1S/C14H22N2O3/c1-10-11(2)19-14(18)16(10)9-13(17)15(3)12-7-5-4-6-8-12/h12H,4-9H2,1-3H3
• InChIKey: KOEOHPSPHHVPSH-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)-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3-yl)-N-methylacetamide
• 别名: N-cyclohexyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.2068
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5449036
• LogD (pH = 7.4): 1.5449036
• Log P: 1.5449036
• 摩尔折射率: 73.6441 cm^3
• 极化性: 27.95237 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.29
• LOG S: -3.1
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 3