N-ethyl-2-(phenylformamido)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 664480
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CCC)CN(C(=O)CNC(=O)c1ccccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CNC(=O)c1ccccc1)CC
• InChI: InChI=1S/C17H22N4O3/c1-3-8-15-19-14(20-24-15)12-21(4-2)16(22)11-18-17(23)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,18,23)
• InChIKey: DUZNOHOXUKNZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8335563
• LogD (pH = 7.4): 1.8335564
• Log P: 1.8335564
• 摩尔折射率: 90.8899 cm^3
• 极化性: 33.769184 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.76
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8