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

• ChemBase编号: 634599
• 分子式: C18H16N8O2
• 平均质量: 376.37204
• 单一同位素质量: 376.13962179
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N8O2/c1-25(11-15-20-18(23-28-15)14-9-5-6-10-19-14)16(27)12-26-22-17(21-24-26)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
• InChIKey: ZBLSFAWPVDSHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.617939
• LogD (pH = 7.4): 2.617939
• Log P: 2.617939
• 摩尔折射率: 133.7743 cm^3
• 极化性: 38.356888 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: 1.59
• LOG S: -3.3
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 6