3-{[(2,4-difluorophenyl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 864230
• 分子式: C16H15F3N2O3S
• 平均质量: 372.3621096
• 单一同位素质量: 372.07554801
• SMILES: S(=O)(=O)(NCc1c(cc(cc1)F)F)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C16H15F3N2O3S/c17-6-7-20-16(22)11-2-1-3-14(8-11)25(23,24)21-10-12-4-5-13(18)9-15(12)19/h1-5,8-9,21H,6-7,10H2,(H,20,22)
• InChIKey: UTNUUHCGRICYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0881193
• LogD (pH = 7.4): 2.0868323
• Log P: 2.0881357
• 摩尔折射率: 86.7333 cm^3
• 极化性: 32.842487 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6