N-(pyrimidin-4-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 667979
• 分子式: C14H13F3N4O3S
• 平均质量: 374.3382296
• 单一同位素质量: 374.06604596
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)NCc1ccncn1
• InChI: InChI=1S/C14H13F3N4O3S/c15-14(16,17)8-21-25(23,24)12-3-1-2-10(6-12)13(22)19-7-11-4-5-18-9-20-11/h1-6,9,21H,7-8H2,(H,19,22)
• InChIKey: ZXPOBVVVLJSCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyrimidin-4-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(pyrimidin-4-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• 别名: N-(pyrimidin-4-ylmethyl)-3-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.355268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71424025
• LogD (pH = 7.4): 0.67460006
• Log P: 0.7147999
• 摩尔折射率: 83.2925 cm^3
• 极化性: 31.307327 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.65
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6