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

• ChemBase编号: 652582
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1c(onc1COC)CN(C(=O)CSc1ccccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CSc1ccccc1)CC
• InChI: InChI=1S/C15H19N3O3S/c1-3-18(9-14-16-13(10-20-2)17-21-14)15(19)11-22-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
• InChIKey: GEXDZNGULAKTSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8349155
• Log P: 1.8349155
• 摩尔折射率: 87.0468 cm^3
• 极化性: 32.89778 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.764526
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8349155

Provided by Chembridge

• Log P: 1.05
• LOG S: -2.44
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0