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

• ChemBase编号: 838575
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: n1c(onc1CC)CN(C(=O)CSCc1c(Cl)cccc1)CC
• Canonical SMILES: CCN(C(=O)CSCc1ccccc1Cl)Cc1onc(n1)CC
• InChI: InChI=1S/C16H20ClN3O2S/c1-3-14-18-15(22-19-14)9-20(4-2)16(21)11-23-10-12-7-5-6-8-13(12)17/h5-8H,3-4,9-11H2,1-2H3
• InChIKey: BPRRYEKBVSKTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4428587
• LogD (pH = 7.4): 3.4428587
• Log P: 3.4428587
• 摩尔折射率: 94.7617 cm^3
• 极化性: 35.86154 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8