2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(pyridin-4-yl)propan-2-yl]acetamide

• ChemBase编号: 825803
• 分子式: C17H19ClN2OS
• 平均质量: 334.86356
• 单一同位素质量: 334.09066192
• SMILES: C(=O)(NC(Cc1ccncc1)C)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NC(Cc1ccncc1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2OS/c1-13(10-14-6-8-19-9-7-14)20-17(21)12-22-11-15-4-2-3-5-16(15)18/h2-9,13H,10-12H2,1H3,(H,20,21)
• InChIKey: CLEZAVHKTRZDGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.585865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1275337
• LogD (pH = 7.4): 3.2420044
• Log P: 3.2437391
• 摩尔折射率: 92.9389 cm^3
• 极化性: 36.20664 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.03
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7