2-fluoro-N-{2-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide

• ChemBase编号: 507075
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(N(c2ccccc2)C)C)c(cc1)F)N
• Canonical SMILES: CN(c1ccccc1)C(CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C17H20FN3O3S/c1-12(21(2)13-6-4-3-5-7-13)11-20-17(22)15-10-14(25(19,23)24)8-9-16(15)18/h3-10,12H,11H2,1-2H3,(H,20,22)(H2,19,23,24)
• InChIKey: UGHKPXXHWRSVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{2-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{2-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{2-[methyl(phenyl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.551539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.078957
• LogD (pH = 7.4): 2.1193538
• Log P: 2.1226346
• 摩尔折射率: 95.3438 cm^3
• 极化性: 36.256992 Å^3
• 极化表面积: 92.5 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: 1.99
• LOG S: -3.56
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6