2-fluoro-N-{3-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide

• ChemBase编号: 599510
• 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)NCCCN(c2ccccc2)C)c(cc1)F)N
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H20FN3O3S/c1-21(13-6-3-2-4-7-13)11-5-10-20-17(22)15-12-14(25(19,23)24)8-9-16(15)18/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: YKDAWVOZJNELTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{3-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{3-[methyl(phenyl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.551698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4978374
• LogD (pH = 7.4): 1.7586719
• Log P: 1.7660193
• 摩尔折射率: 95.7904 cm^3
• 极化性: 36.25719 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7