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

• ChemBase编号: 711160
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(onc1CNCC(=O)NC(c1ccc(cc1)C)C)c1occc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O3/c1-12-5-7-14(8-6-12)13(2)20-17(23)11-19-10-16-21-18(25-22-16)15-4-3-9-24-15/h3-9,13,19H,10-11H2,1-2H3,(H,20,23)
• InChIKey: WPBNUURPXOUFJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9342184
• LogD (pH = 7.4): 2.4846003
• Log P: 2.4989789
• 摩尔折射率: 103.8014 cm^3
• 极化性: 35.907795 Å^3
• 极化表面积: 93.19 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: 2
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 7