2,6-difluoro-4-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 595474
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H14F2N4O3/c1-23(17(24)15-12(18)7-11(25-2)8-13(15)19)9-14-21-16(22-26-14)10-3-5-20-6-4-10/h3-8H,9H2,1-2H3
• InChIKey: ZROQLAMPVGMUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 2,6-difluoro-4-methoxy-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): 2.1535902
• LogD (pH = 7.4): 2.1541324
• Log P: 2.1541393
• 摩尔折射率: 99.6357 cm^3
• 极化性: 32.955757 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.94
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5