N-(2-fluoroethyl)-3-{[3-oxo-3-(pyrrolidin-1-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 607986
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCCC(=O)N1CCCC1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C16H22FN3O4S/c17-7-9-18-16(22)13-4-3-5-14(12-13)25(23,24)19-8-6-15(21)20-10-1-2-11-20/h3-5,12,19H,1-2,6-11H2,(H,18,22)
• InChIKey: ZHIKYUIFFGJGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[3-oxo-3-(pyrrolidin-1-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{[3-oxo-3-(pyrrolidin-1-yl)propyl]sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-{[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.882589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16055429
• LogD (pH = 7.4): -0.1618024
• Log P: -0.1605382
• 摩尔折射率: 91.6285 cm^3
• 极化性: 35.33639 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7