3-(difluoromethoxy)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 532649
• 分子式: C19H16F2N2O3
• 平均质量: 358.3387464
• 单一同位素质量: 358.11289882
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(OC(F)F)ccc1)C)c1ccccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C)F
• InChI: InChI=1S/C19H16F2N2O3/c1-23(18(24)14-8-5-9-15(10-14)25-19(20)21)12-16-11-17(22-26-16)13-6-3-2-4-7-13/h2-11,19H,12H2,1H3
• InChIKey: DYQONOKRWOECGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.08242
• LogD (pH = 7.4): 4.0824203
• Log P: 4.0824203
• 摩尔折射率: 92.0982 cm^3
• 极化性: 35.31574 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.42
• LOG S: -3.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6