2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 582120
• 分子式: C17H19ClN2OS
• 平均质量: 334.86356
• 单一同位素质量: 334.09066192
• SMILES: c1(C(NC(=O)CSCc2c(Cl)cccc2)C)ncccc1C
• Canonical SMILES: O=C(NC(c1ncccc1C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2OS/c1-12-6-5-9-19-17(12)13(2)20-16(21)11-22-10-14-7-3-4-8-15(14)18/h3-9,13H,10-11H2,1-2H3,(H,20,21)
• InChIKey: UVKUFGOEFSMHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6541827
• LogD (pH = 7.4): 3.7015178
• Log P: 3.7021604
• 摩尔折射率: 92.778 cm^3
• 极化性: 36.129128 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.23
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6