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

• ChemBase编号: 645199
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1c(noc1CN(C(=O)c1c(c2nc[nH]n2)cccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nc[nH]n1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N7O2/c1-25(10-15-22-17(24-27-15)14-8-4-5-9-19-14)18(26)13-7-3-2-6-12(13)16-20-11-21-23-16/h2-9,11H,10H2,1H3,(H,20,21,23)
• InChIKey: ORCXJGBRKRFRCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4379454
• LogD (pH = 7.4): 2.4223998
• Log P: 2.4381876
• 摩尔折射率: 120.6403 cm^3
• 极化性: 37.160744 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.22
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 5