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

• ChemBase编号: 617561
• 分子式: C14H14F2N2O3
• 平均质量: 296.2693664
• 单一同位素质量: 296.09724876
• SMILES: C(=O)(c1c(c(ccc1F)OC)F)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N(C(c1ccon1)C)C)F
• InChI: InChI=1S/C14H14F2N2O3/c1-8(10-6-7-21-17-10)18(2)14(19)12-9(15)4-5-11(20-3)13(12)16/h4-8H,1-3H3
• InChIKey: BAWFQKODKIJRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 2,6-difluoro-N-(1-isoxazol-3-ylethyl)-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1382253
• LogD (pH = 7.4): 2.1382256
• Log P: 2.1382256
• 摩尔折射率: 71.8521 cm^3
• 极化性: 26.334541 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: 0.31
• LOG S: -2.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4