3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 725680
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: n1(c(=O)oc(c1C)C)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: Cc1c(C)oc(=O)n1Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C15H20N2O3/c1-10-11(2)19-15(18)17(10)9-13-8-14(16-20-13)12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3
• InChIKey: OLADEVRPOAQDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[(3-cyclohexylisoxazol-5-yl)methyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8811302
• LogD (pH = 7.4): 2.8811321
• Log P: 2.8811324
• 摩尔折射率: 76.6555 cm^3
• 极化性: 28.559855 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.86
• 极化表面积: 61.17 Å^2
• 可自由旋转的化学键: 3