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

• ChemBase编号: 790642
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2nc(on2)C(C)C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1nnnc1C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H19N7O2/c1-10(2)15-17-14(19-25-15)9-22(4)16(24)12-6-5-7-13(8-12)23-11(3)18-20-21-23/h5-8,10H,9H2,1-4H3
• InChIKey: LPSQXTRFLUMOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8354745
• Log P: 1.8354745
• 摩尔折射率: 94.6869 cm^3
• 极化性: 34.1452 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8354741

Provided by Chembridge

• Log P: 0.19
• LOG S: -3.16
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0