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

• ChemBase编号: 767345
• 分子式: C15H17ClN2OS2
• 平均质量: 340.89128
• 单一同位素质量: 340.04708285
• SMILES: n1c(c(sc1)CCNC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NCCc1scnc1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H17ClN2OS2/c1-11-14(21-10-18-11)6-7-17-15(19)9-20-8-12-4-2-3-5-13(12)16/h2-5,10H,6-9H2,1H3,(H,17,19)
• InChIKey: YRJJVZHTAWLKOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5238495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.967111
• LogD (pH = 7.4): 2.9674346
• Log P: 2.967439
• 摩尔折射率: 90.3714 cm^3
• 极化性: 34.82227 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: 3.13
• LOG S: -4.36
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7