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

• ChemBase编号: 666379
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1CN(C(=O)c1c(c2n(ccn2)C)cccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nccn1C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6O2/c1-25-11-10-22-19(25)15-7-3-4-8-16(15)20(27)26(2)13-17-23-18(24-28-17)14-6-5-9-21-12-14/h3-12H,13H2,1-2H3
• InChIKey: JEAFFSUCDDUNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-2-(1-methylimidazol-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-methyl-2-(1-methyl-1H-imidazol-2-yl)-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): 1.670764
• LogD (pH = 7.4): 2.1729207
• Log P: 2.1872854
• 摩尔折射率: 125.6928 cm^3
• 极化性: 39.776264 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: 0.3
• LOG S: -3.5
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5