N-(2-fluoroethyl)-3-{[1-(4-fluorophenyl)ethyl](methyl)sulfamoyl}benzamide

• ChemBase编号: 831758
• 分子式: C18H20F2N2O3S
• 平均质量: 382.4248064
• 单一同位素质量: 382.11626995
• SMILES: S(=O)(=O)(N(C(c1ccc(cc1)F)C)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N(C(c1ccc(cc1)F)C)C
• InChI: InChI=1S/C18H20F2N2O3S/c1-13(14-6-8-16(20)9-7-14)22(2)26(24,25)17-5-3-4-15(12-17)18(23)21-11-10-19/h3-9,12-13H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YNKYFIAPOJKVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[1-(4-fluorophenyl)ethyl](methyl)sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{[1-(4-fluorophenyl)ethyl](methyl)sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-{[[1-(4-fluorophenyl)ethyl](methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.975163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5856848
• LogD (pH = 7.4): 2.5856848
• Log P: 2.585685
• 摩尔折射率: 95.8324 cm^3
• 极化性: 36.691765 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6