1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 687430
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1(c(=O)c(ccc1)OC)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: COc1cccn(c1=O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C16H20N2O3/c1-20-15-8-5-9-18(16(15)19)11-13-10-14(17-21-13)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3
• InChIKey: JMIYLFVJBYXUIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.360431
• LogD (pH = 7.4): 2.360433
• Log P: 2.360433
• 摩尔折射率: 81.3864 cm^3
• 极化性: 30.148235 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.01
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4