N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase编号: 512943
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1c(sc(c1C)C)C(NC(=O)C(=O)c1cnccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C15H17N3O2S/c1-4-12(15-17-9(2)10(3)21-15)18-14(20)13(19)11-6-5-7-16-8-11/h5-8,12H,4H2,1-3H3,(H,18,20)
• InChIKey: XYBWXTLSQBNBKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.357272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0105798
• LogD (pH = 7.4): 2.0144064
• Log P: 2.0144985
• 摩尔折射率: 80.6314 cm^3
• 极化性: 30.818583 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.45
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5