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

• ChemBase编号: 387613
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(onc1COC)CN(C(=O)c1cc(NC(=O)C)ccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cccc(c1)NC(=O)C)CC
• InChI: InChI=1S/C16H20N4O4/c1-4-20(9-15-18-14(10-23-3)19-24-15)16(22)12-6-5-7-13(8-12)17-11(2)21/h5-8H,4,9-10H2,1-3H3,(H,17,21)
• InChIKey: DULMWHDGKAJPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8970364
• LogD (pH = 7.4): 0.8970363
• Log P: 0.89703643
• 摩尔折射率: 90.1749 cm^3
• 极化性: 32.73038 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -0.06
• LOG S: -2.88
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7