2-(difluoromethoxy)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 366092
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)N(Cc1onc(c1)c1ccncc1)C)F
• InChI: InChI=1S/C18H15F2N3O3/c1-23(17(24)14-4-2-3-5-16(14)25-18(19)20)11-13-10-15(22-26-13)12-6-8-21-9-7-12/h2-10,18H,11H2,1H3
• InChIKey: NIQCPDWEGYCVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(difluoromethoxy)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-(difluoromethoxy)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 2-(difluoromethoxy)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8599546
• LogD (pH = 7.4): 2.8646874
• Log P: 2.8647482
• 摩尔折射率: 89.9413 cm^3
• 极化性: 34.46535 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6