4-[(2,2-difluoroethyl)sulfamoyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide

• ChemBase编号: 716816
• 分子式: C13H18F2N2O5S
• 平均质量: 352.3542264
• 单一同位素质量: 352.09044913
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCCOCCO)cc1
• Canonical SMILES: OCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC(F)F
• InChI: InChI=1S/C13H18F2N2O5S/c14-12(15)9-17-23(20,21)11-3-1-10(2-4-11)13(19)16-5-7-22-8-6-18/h1-4,12,17-18H,5-9H2,(H,16,19)
• InChIKey: SPOOOYCKGJKRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.88069
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39363298
• LogD (pH = 7.4): -0.40596426
• Log P: -0.39347276
• 摩尔折射率: 78.9839 cm^3
• 极化性: 30.560652 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.98
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8