2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 861175
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(on1)CNCC(=O)Nc1c(ccc(c1)C)OC)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CNCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C17H18N4O4/c1-11-5-6-13(23-2)12(8-11)19-15(22)9-18-10-16-20-17(21-25-16)14-4-3-7-24-14/h3-8,18H,9-10H2,1-2H3,(H,19,22)
• InChIKey: NLZWPBPZJHRABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-({[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.020682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6024736
• LogD (pH = 7.4): 2.196489
• Log P: 2.213042
• 摩尔折射率: 102.9174 cm^3
• 极化性: 34.762215 Å^3
• 极化表面积: 102.42 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: 2
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 7