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

• ChemBase编号: 318650
• 分子式: C17H14N8O3
• 平均质量: 378.34486
• 单一同位素质量: 378.11888635
• SMILES: n1c(noc1CN(C(=O)c1c(cc(n2nnnc2)cc1)O)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H14N8O3/c1-24(9-15-20-16(21-28-15)13-4-2-3-7-18-13)17(27)12-6-5-11(8-14(12)26)25-10-19-22-23-25/h2-8,10,26H,9H2,1H3
• InChIKey: ZBTXDBKCCRLDDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.996604
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7778361
• LogD (pH = 7.4): 1.681704
• Log P: 1.7792118
• 摩尔折射率: 111.2835 cm^3
• 极化性: 36.955765 Å^3
• 极化表面积: 135.95 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: 9
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.71
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 5