1-(2-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 354133
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: C1(C(=O)N(Cc2nc(no2)c2ccncc2)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1F)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H17FN4O2/c1-24(12-16-22-17(23-26-16)13-6-10-21-11-7-13)18(25)19(8-9-19)14-4-2-3-5-15(14)20/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: YQOUIRQNQGHOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.935333
• LogD (pH = 7.4): 2.9358752
• Log P: 2.935882
• 摩尔折射率: 104.2808 cm^3
• 极化性: 35.626392 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5