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

• ChemBase编号: 393568
• 分子式: C17H15N3OS2
• 平均质量: 341.4505
• 单一同位素质量: 341.06565412
• SMILES: n1c(scc1CNC(=O)CSc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C17H15N3OS2/c21-16(12-22-15-6-8-18-9-7-15)19-10-14-11-23-17(20-14)13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,19,21)
• InChIKey: HNVMFLVUUQUIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3546157
• LogD (pH = 7.4): 2.4551907
• Log P: 2.4566815
• 摩尔折射率: 104.0115 cm^3
• 极化性: 36.848297 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: 2.52
• LOG S: -3.84
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6