N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 680638
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c(F)cccc2)C(CC)C)c(cc1)C)N
• Canonical SMILES: CCC(N(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccccc1F)C
• InChI: InChI=1S/C19H23FN2O3S/c1-4-14(3)22(12-15-7-5-6-8-18(15)20)19(23)17-11-16(26(21,24)25)10-9-13(17)2/h5-11,14H,4,12H2,1-3H3,(H2,21,24,25)
• InChIKey: KMQKWTCQXBILAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-methyl-N-(sec-butyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(sec-butyl)-N-(2-fluorobenzyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.18814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.553763
• LogD (pH = 7.4): 3.5531447
• Log P: 3.5537708
• 摩尔折射率: 100.6493 cm^3
• 极化性: 38.685356 Å^3
• 极化表面积: 80.47 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: 3.51
• LOG S: -4.96
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6