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

• ChemBase编号: 748407
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H22N6O3S/c1-4-23(8-14-20-15(26-22-14)7-11(2)3)16(24)13-6-5-12(25-13)9-27-17-18-10-19-21-17/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,19,21)
• InChIKey: DOWJEUDFRMCSBQ-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}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6476055
• LogD (pH = 7.4): 1.6337392
• Log P: 1.6479634
• 摩尔折射率: 105.1224 cm^3
• 极化性: 38.107235 Å^3
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.71
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 9