4-(difluoromethoxy)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 626600
• 分子式: C13H12F2N2O3
• 平均质量: 282.2427864
• 单一同位素质量: 282.08159869
• SMILES: n1c(cc(o1)C)CNC(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)NCc1noc(c1)C)F
• InChI: InChI=1S/C13H12F2N2O3/c1-8-6-10(17-20-8)7-16-12(18)9-2-4-11(5-3-9)19-13(14)15/h2-6,13H,7H2,1H3,(H,16,18)
• InChIKey: MBWBJYVNQKTSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethoxy)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-(difluoromethoxy)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: 4-(difluoromethoxy)-N-[(5-methyl-3-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.648939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1866994
• LogD (pH = 7.4): 2.1867008
• Log P: 2.1867008
• 摩尔折射率: 67.1873 cm^3
• 极化性: 24.51358 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.8
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4