N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 327752
• 分子式: C16H16F2N2O4S
• 平均质量: 370.3710464
• 单一同位素质量: 370.07988444
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(c(c(cc2)OC)F)F)c(cc1)C)N
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H16F2N2O4S/c1-9-3-5-11(25(19,22)23)7-12(9)16(21)20-8-10-4-6-13(24-2)15(18)14(10)17/h3-7H,8H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: WCNOOESXDQAQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(2,3-difluoro-4-methoxybenzyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.190776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.019212
• LogD (pH = 7.4): 2.0185976
• Log P: 2.01922
• 摩尔折射率: 88.7408 cm^3
• 极化性: 33.68474 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5