2,6-difluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase编号: 777403
• 分子式: C13H12F2N2O2S
• 平均质量: 298.3083864
• 单一同位素质量: 298.05875507
• SMILES: c1(c(cc(cc1F)OC)F)C(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C13H12F2N2O2S/c1-7-17-8(6-20-7)5-16-13(18)12-10(14)3-9(19-2)4-11(12)15/h3-4,6H,5H2,1-2H3,(H,16,18)
• InChIKey: QNDRDHARVHUBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• 别名: 2,6-difluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.668674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7621032
• LogD (pH = 7.4): 1.763064
• Log P: 1.7630973
• 摩尔折射率: 70.6686 cm^3
• 极化性: 26.214275 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: 1.52
• LOG S: -4.16
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3