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

• ChemBase编号: 599678
• 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)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1cccnc1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2S/c18-14-6-2-1-4-13(14)10-25-11-15(23)20-9-16-21-17(22-24-16)12-5-3-7-19-8-12/h1-8H,9-11H2,(H,20,23)
• InChIKey: XDOCDEHYXJVQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.796341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.812314
• LogD (pH = 7.4): 2.818001
• Log P: 2.8180902
• 摩尔折射率: 109.1193 cm^3
• 极化性: 37.94618 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: 2.17
• LOG S: -3.79
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7