N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 766903
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)Cc1ccncc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cc1ccncc1
• InChI: InChI=1S/C14H17N3OS/c1-11-13(19-10-16-11)5-8-17(2)14(18)9-12-3-6-15-7-4-12/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: KWDORABALZRDEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8558163
• LogD (pH = 7.4): 0.96777964
• Log P: 0.9694679
• 摩尔折射率: 75.8863 cm^3
• 极化性: 28.977255 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 0.35
• LOG S: -1.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5