2-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)acetamide

• ChemBase编号: 361565
• 分子式: C19H16F2N2O3
• 平均质量: 358.3387464
• 单一同位素质量: 358.11289882
• SMILES: n1c(oc(c1COc1ccc(CC(=O)N)cc1)C)c1cc(cc(c1)F)F
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H16F2N2O3/c1-11-17(10-25-16-4-2-12(3-5-16)6-18(22)24)23-19(26-11)13-7-14(20)9-15(21)8-13/h2-5,7-9H,6,10H2,1H3,(H2,22,24)
• InChIKey: POWMGYKQYUCFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)acetamide
• IUPAC传统名: 2-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)acetamide
• 别名: 2-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.377258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.90395
• LogD (pH = 7.4): 2.9039521
• Log P: 2.9039521
• 摩尔折射率: 101.1349 cm^3
• 极化性: 34.738575 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.51
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6