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

• ChemBase编号: 749058
• 分子式: C17H14N8O2
• 平均质量: 362.34546
• 单一同位素质量: 362.12397173
• SMILES: n1c(noc1CN(C(=O)c1ccc(n2nnnc2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnn1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N8O2/c1-24(10-15-20-16(21-27-15)13-3-2-8-18-9-13)17(26)12-4-6-14(7-5-12)25-11-19-22-23-25/h2-9,11H,10H2,1H3
• InChIKey: HFLLXEJLYQFRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0157732
• LogD (pH = 7.4): 1.0214759
• Log P: 1.0215492
• 摩尔折射率: 109.6746 cm^3
• 极化性: 36.30216 Å^3
• 极化表面积: 115.72 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: 8
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.22
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 5