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

• ChemBase编号: 740129
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2nc(on2)CC(C)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1nnnc1C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N7O2/c1-5-24(11-16-19-17(27-21-16)9-12(2)3)18(26)14-7-6-8-15(10-14)25-13(4)20-22-23-25/h6-8,10,12H,5,9,11H2,1-4H3
• InChIKey: IQZCHBQOKKGKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3767667
• LogD (pH = 7.4): 2.3767672
• Log P: 2.3767672
• 摩尔折射率: 104.0106 cm^3
• 极化性: 37.809723 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7