4-(difluoromethoxy)-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 541402
• 分子式: C12H10F2N2O3
• 平均质量: 268.2162064
• 单一同位素质量: 268.06594863
• SMILES: n1c(cco1)CNC(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)NCc1ccon1)F
• InChI: InChI=1S/C12H10F2N2O3/c13-12(14)19-10-3-1-8(2-4-10)11(17)15-7-9-5-6-18-16-9/h1-6,12H,7H2,(H,15,17)
• InChIKey: RTWBUQPFRGYSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethoxy)-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(difluoromethoxy)-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 4-(difluoromethoxy)-N-(3-isoxazolylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.639306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9871393
• LogD (pH = 7.4): 1.9871396
• Log P: 1.9871396
• 摩尔折射率: 62.0376 cm^3
• 极化性: 22.778229 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: 1.46
• LOG S: -3.21
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4