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

• ChemBase编号: 660864
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)N(C)C)cccc1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1COc1ccccc1C(=O)N(C)C)c1cccc(c1F)F
• InChI: InChI=1S/C20H18F2N2O3/c1-12-16(23-19(27-12)14-8-6-9-15(21)18(14)22)11-26-17-10-5-4-7-13(17)20(25)24(2)3/h4-10H,11H2,1-3H3
• InChIKey: UGCVUCIHMFFMDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3711379
• LogD (pH = 7.4): 3.3711388
• Log P: 3.3711388
• 摩尔折射率: 106.8769 cm^3
• 极化性: 36.366028 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5