2-methyl-3-[2-(pyridin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 826369
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: N(C(=O)c1c(c(NC(=O)Cc2cnccc2)ccc1)C)c1nccs1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)Nc1nccs1)Cc1cccnc1
• InChI: InChI=1S/C18H16N4O2S/c1-12-14(17(24)22-18-20-8-9-25-18)5-2-6-15(12)21-16(23)10-13-4-3-7-19-11-13/h2-9,11H,10H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: WVLZHHBJWSPLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(pyridin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 2-methyl-3-[2-(pyridin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)benzamide
• 别名: 2-methyl-3-[(pyridin-3-ylacetyl)amino]-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.083331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6949418
• LogD (pH = 7.4): 2.7748172
• Log P: 2.7759726
• 摩尔折射率: 98.7424 cm^3
• 极化性: 36.0824 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.75
• LOG S: -1.11
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5