N-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-sulfamoylbutanamide

• ChemBase编号: 585147
• 分子式: C12H14FN3O4S
• 平均质量: 315.3206632
• 单一同位素质量: 315.06890516
• SMILES: C1(=O)Nc2c(C1NC(=O)CCCS(=O)(=O)N)cc(cc2)F
• Canonical SMILES: O=C(NC1C(=O)Nc2c1cc(F)cc2)CCCS(=O)(=O)N
• InChI: InChI=1S/C12H14FN3O4S/c13-7-3-4-9-8(6-7)11(12(18)15-9)16-10(17)2-1-5-21(14,19)20/h3-4,6,11H,1-2,5H2,(H,15,18)(H,16,17)(H2,14,19,20)
• InChIKey: GWZFMCDIQISTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-sulfamoylbutanamide
• IUPAC传统名: N-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 10.808663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.94450074
• LogD (pH = 7.4): -0.9446491
• Log P: -0.94449884
• 摩尔折射率: 73.3268 cm^3
• 极化性: 28.25978 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.72
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5