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

• ChemBase编号: 599458
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1ccc(NC(=O)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H24N4O3/c1-5-22(11-16-20-17(25-21-16)10-12(2)3)18(24)14-6-8-15(9-7-14)19-13(4)23/h6-9,12H,5,10-11H2,1-4H3,(H,19,23)
• InChIKey: QVWOMXNAEIPIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.503746
• LogD (pH = 7.4): 2.503746
• Log P: 2.503746
• 摩尔折射率: 97.498 cm^3
• 极化性: 35.589153 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7