2,6-difluoro-4-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 518491
• 分子式: C13H12F2N2O3
• 平均质量: 282.2427864
• 单一同位素质量: 282.08159869
• SMILES: c1(c(cc(cc1F)OC)F)C(=O)NCc1noc(c1)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C13H12F2N2O3/c1-7-3-8(17-20-7)6-16-13(18)12-10(14)4-9(19-2)5-11(12)15/h3-5H,6H2,1-2H3,(H,16,18)
• InChIKey: MCTPHKQJXZUGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: 2,6-difluoro-4-methoxy-N-[(5-methyl-3-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.620053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.545345
• LogD (pH = 7.4): 1.5453234
• Log P: 1.5453465
• 摩尔折射率: 67.6112 cm^3
• 极化性: 24.45506 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 0.93
• LOG S: -3.66
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3