3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

• ChemBase编号: 573916
• 分子式: C13H13FN2O2S
• 平均质量: 280.3179232
• 单一同位素质量: 280.06817689
• SMILES: n1c(scc1C)CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C13H13FN2O2S/c1-8-7-19-12(16-8)6-15-13(17)9-3-4-11(18-2)10(14)5-9/h3-5,7H,6H2,1-2H3,(H,15,17)
• InChIKey: PFOAJSRWAVNTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• 别名: 3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.158361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6202471
• LogD (pH = 7.4): 1.6203934
• Log P: 1.6203954
• 摩尔折射率: 70.4522 cm^3
• 极化性: 26.415602 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3