2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 500669
• 分子式: C17H15N3OS
• 平均质量: 309.3855
• 单一同位素质量: 309.09358312
• SMILES: n1c(scc1CC(=O)NCc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C17H15N3OS/c21-16(19-11-13-6-8-18-9-7-13)10-15-12-22-17(20-15)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,19,21)
• InChIKey: AABFMAYQVHBKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.99107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.494105
• LogD (pH = 7.4): 2.6023188
• Log P: 2.6039417
• 摩尔折射率: 96.4782 cm^3
• 极化性: 33.79939 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: -4.21
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5