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

• ChemBase编号: 582737
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cnnc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-23(10-16-21-17(26-22-16)8-13(2)3)18(25)14-6-5-7-15(9-14)24-11-19-20-12-24/h5-7,9,11-13H,4,8,10H2,1-3H3
• InChIKey: YRTSYYHBNNRTFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.763328
• LogD (pH = 7.4): 1.763462
• Log P: 1.7634636
• 摩尔折射率: 110.7996 cm^3
• 极化性: 36.901196 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.79
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7