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

• ChemBase编号: 356923
• 分子式: C13H13FN2O2S
• 平均质量: 280.3179232
• 单一同位素质量: 280.06817689
• SMILES: n1c(csc1C)CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C13H13FN2O2S/c1-8-16-10(7-19-8)6-15-13(17)9-3-4-12(18-2)11(14)5-9/h3-5,7H,6H2,1-2H3,(H,15,17)
• InChIKey: SUGPPCNAPJPLFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6194013
• LogD (pH = 7.4): 1.6203828
• Log P: 1.6203954
• 摩尔折射率: 70.4522 cm^3
• 极化性: 26.415392 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: -3.83
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3