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

• ChemBase编号: 757673
• 分子式: C17H15ClN4O2S
• 平均质量: 374.8446
• 单一同位素质量: 374.06042442
• SMILES: n1c(noc1CNC(=O)CSCc1c(Cl)cccc1)c1ncccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccn1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2S/c18-13-6-2-1-5-12(13)10-25-11-15(23)20-9-16-21-17(22-24-16)14-7-3-4-8-19-14/h1-8H,9-11H2,(H,20,23)
• InChIKey: JBNMPMJRINODGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.205203
• LogD (pH = 7.4): 3.2051892
• Log P: 3.2052033
• 摩尔折射率: 108.7473 cm^3
• 极化性: 37.954098 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7