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

• ChemBase编号: 488682
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: n1c(noc1CN(C(=O)c1cc(OC(F)F)ccc1)C)c1ccncc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C)F
• InChI: InChI=1S/C17H14F2N4O3/c1-23(16(24)12-3-2-4-13(9-12)25-17(18)19)10-14-21-15(22-26-14)11-5-7-20-8-6-11/h2-9,17H,10H2,1H3
• InChIKey: XXFBSAZYUWAFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6658628
• LogD (pH = 7.4): 2.666405
• Log P: 2.6664119
• 摩尔折射率: 99.2118 cm^3
• 极化性: 33.016434 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6