4-[(2-fluoro-5-sulfamoylphenyl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 458707
• 分子式: C14H20FN3O4S
• 平均质量: 345.3897032
• 单一同位素质量: 345.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(CCC(=O)NC)(C)C)c(cc1)F)N
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cc(ccc1F)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C14H20FN3O4S/c1-14(2,7-6-12(19)17-3)18-13(20)10-8-9(23(16,21)22)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H,18,20)(H2,16,21,22)
• InChIKey: RDSLZCMLCZXQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-5-sulfamoylphenyl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(2-fluoro-5-sulfamoylphenyl)formamido]-N,4-dimethylpentanamide
• 别名: 5-(aminosulfonyl)-N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08619702
• LogD (pH = 7.4): -0.088867344
• Log P: -0.08616272
• 摩尔折射率: 83.7223 cm^3
• 极化性: 32.37398 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.58
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6