2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 728247
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(sc(nc1C)C)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCSc1ccccn1
• InChI: InChI=1S/C14H17N3OS2/c1-10-12(20-11(2)17-10)9-13(18)15-7-8-19-14-5-3-4-6-16-14/h3-6H,7-9H2,1-2H3,(H,15,18)
• InChIKey: ZQKHPTNEIXOMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.020081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6149808
• LogD (pH = 7.4): 1.6203635
• Log P: 1.6204324
• 摩尔折射率: 83.3169 cm^3
• 极化性: 31.96443 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.62
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6