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

• ChemBase编号: 508551
• 分子式: C18H16N8O2
• 平均质量: 376.37204
• 单一同位素质量: 376.13962179
• SMILES: n1c(noc1CN(C(=O)c1ccc(Cn2nnnc2)cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H16N8O2/c1-25(11-16-21-17(22-28-16)15-4-2-3-9-19-15)18(27)14-7-5-13(6-8-14)10-26-12-20-23-24-26/h2-9,12H,10-11H2,1H3
• InChIKey: IFCBJKUTYDPDLQ-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}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4829272
• LogD (pH = 7.4): 1.4829273
• Log P: 1.4829273
• 摩尔折射率: 124.4569 cm^3
• 极化性: 37.414303 Å^3
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.5
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 6