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

• ChemBase编号: 444768
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(noc1CN(C(=O)c1ccc(n2cncc2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cncc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O2/c1-24(12-17-22-18(23-27-17)15-3-2-8-20-11-15)19(26)14-4-6-16(7-5-14)25-10-9-21-13-25/h2-11,13H,12H2,1H3
• InChIKey: YLQFHIAKCJNYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-methyl-N-{[3-(3-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): 1.1819036
• LogD (pH = 7.4): 1.721691
• Log P: 1.7576555
• 摩尔折射率: 120.6881 cm^3
• 极化性: 38.018448 Å^3
• 极化表面积: 89.94 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: 1.33
• LOG S: -2.96
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5