N-(2,2-difluoroethyl)-4-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 735184
• 分子式: C16H17F2N3O3S
• 平均质量: 369.3862864
• 单一同位素质量: 369.09586886
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)F)cc1)NCCc1ccncc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCc1ccncc1)F
• InChI: InChI=1S/C16H17F2N3O3S/c17-15(18)11-20-16(22)13-1-3-14(4-2-13)25(23,24)21-10-7-12-5-8-19-9-6-12/h1-6,8-9,15,21H,7,10-11H2,(H,20,22)
• InChIKey: GJPSVHAACFVZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2,2-difluoroethyl)-4-({[2-(4-pyridinyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.896504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0227649
• LogD (pH = 7.4): 1.1361061
• Log P: 1.1390667
• 摩尔折射率: 88.8588 cm^3
• 极化性: 34.0664 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.7
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6