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

• ChemBase编号: 674311
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(noc1CN(C(=O)c1cc(c2ncc[nH]2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ncc[nH]1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H16N6O2/c1-25(12-16-23-18(24-27-16)13-5-7-20-8-6-13)19(26)15-4-2-3-14(11-15)17-21-9-10-22-17/h2-11H,12H2,1H3,(H,21,22)
• InChIKey: SHVGHFKXSDBIOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2543415
• LogD (pH = 7.4): 1.9226012
• Log P: 1.9516985
• 摩尔折射率: 120.7961 cm^3
• 极化性: 38.010105 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5