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

• ChemBase编号: 793250
• 分子式: C17H15N3OS
• 平均质量: 309.3855
• 单一同位素质量: 309.09358312
• SMILES: n1c(scc1CNC(=O)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N3OS/c21-16(10-14-8-4-5-9-18-14)19-11-15-12-22-17(20-15)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,21)
• InChIKey: JLXKDABZONQDPU-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-2-yl)acetamide
• IUPAC传统名: N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.767307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6580553
• LogD (pH = 7.4): 2.6850572
• Log P: 2.6854136
• 摩尔折射率: 95.956 cm^3
• 极化性: 33.80082 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.42
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5