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

• ChemBase编号: 651788
• 分子式: C13H12F2N2O2S
• 平均质量: 298.3083864
• 单一同位素质量: 298.05875507
• SMILES: n1c(csc1C)CNC(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)NCc1csc(n1)C)F
• InChI: InChI=1S/C13H12F2N2O2S/c1-8-17-10(7-20-8)6-16-12(18)9-2-4-11(5-3-9)19-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18)
• InChIKey: XXNRASYBHXDDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.714267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4034576
• LogD (pH = 7.4): 2.4044392
• Log P: 2.4044516
• 摩尔折射率: 70.2447 cm^3
• 极化性: 26.27327 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.33
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4