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

• ChemBase编号: 508682
• 分子式: C16H19ClN2OS2
• 平均质量: 354.91786
• 单一同位素质量: 354.06273292
• SMILES: n1c(c(sc1C)CNC(=O)CSCc1c(Cl)cccc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)CSCc1ccccc1Cl)C
• InChI: InChI=1S/C16H19ClN2OS2/c1-3-14-15(22-11(2)19-14)8-18-16(20)10-21-9-12-6-4-5-7-13(12)17/h4-7H,3,8-10H2,1-2H3,(H,18,20)
• InChIKey: UHWVEESPCNKUKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5010118
• LogD (pH = 7.4): 3.502361
• Log P: 3.5023782
• 摩尔折射率: 94.5736 cm^3
• 极化性: 36.57801 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: 3.94
• LOG S: -5.16
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7