2-(2-phenyl-1,3-thiazol-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 364300
• 分子式: C18H17N3OS2
• 平均质量: 355.47708
• 单一同位素质量: 355.08130418
• SMILES: n1c(scc1CC(=O)NCCSc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCCSc1ccccn1
• InChI: InChI=1S/C18H17N3OS2/c22-16(19-10-11-23-17-8-4-5-9-20-17)12-15-13-24-18(21-15)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,19,22)
• InChIKey: UROFIGPJURLJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1151705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.640458
• LogD (pH = 7.4): 3.6441317
• Log P: 3.6441786
• 摩尔折射率: 109.2302 cm^3
• 极化性: 38.705357 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7