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

• ChemBase编号: 457416
• 分子式: C18H21ClN2OS
• 平均质量: 348.89014
• 单一同位素质量: 348.10631198
• SMILES: c1(CC(NC(=O)CSCc2c(Cl)cccc2)C)ncccc1C
• Canonical SMILES: O=C(NC(Cc1ncccc1C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2OS/c1-13-6-5-9-20-17(13)10-14(2)21-18(22)12-23-11-15-7-3-4-8-16(15)19/h3-9,14H,10-12H2,1-2H3,(H,21,22)
• InChIKey: NVDRDKDGZPYFMQ-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)propan-2-yl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.683594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6577003
• LogD (pH = 7.4): 3.7850683
• Log P: 3.786984
• 摩尔折射率: 97.4023 cm^3
• 极化性: 37.972153 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: 3.6
• LOG S: -3.52
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7