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

• ChemBase编号: 742885
• 分子式: C18H16N8O2
• 平均质量: 376.37204
• 单一同位素质量: 376.13962179
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2nc(no2)c2ncccc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H16N8O2/c1-25(11-15-20-17(23-28-15)14-5-3-4-10-19-14)18(27)13-8-6-12(7-9-13)16-21-24-26(2)22-16/h3-10H,11H2,1-2H3
• InChIKey: MUWLVCBOQVIXGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6633449
• LogD (pH = 7.4): 2.663345
• Log P: 2.663345
• 摩尔折射率: 134.9459 cm^3
• 极化性: 38.067715 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: 0.76
• LOG S: -2.59
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 5