3-[(benzylsulfamoyl)amino]-N-(2-fluoro-4-methylphenyl)propanamide

• ChemBase编号: 455120
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H20FN3O3S/c1-13-7-8-16(15(18)11-13)21-17(22)9-10-19-25(23,24)20-12-14-5-3-2-4-6-14/h2-8,11,19-20H,9-10,12H2,1H3,(H,21,22)
• InChIKey: HSTWGVUUUGWYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzylsulfamoyl)amino]-N-(2-fluoro-4-methylphenyl)propanamide
• IUPAC传统名: 3-[(benzylsulfamoyl)amino]-N-(2-fluoro-4-methylphenyl)propanamide
• 别名: N~3~-[(benzylamino)sulfonyl]-N~1~-(2-fluoro-4-methylphenyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.5856905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9859394
• LogD (pH = 7.4): 1.9856912
• Log P: 1.9859426
• 摩尔折射率: 95.5665 cm^3
• 极化性: 36.786346 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.1
• LOG S: -3.66
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6