N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 687555
• 分子式: C14H14FN3O4S
• 平均质量: 339.3420632
• 单一同位素质量: 339.06890516
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)Cn1c(=O)nccc1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H14FN3O4S/c15-11-2-4-12(5-3-11)23(21,22)9-7-16-13(19)10-18-8-1-6-17-14(18)20/h1-6,8H,7,9-10H2,(H,16,19)
• InChIKey: KTMHKDDEKOUILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.888075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59109306
• LogD (pH = 7.4): -0.5910932
• Log P: -0.59109306
• 摩尔折射率: 80.5914 cm^3
• 极化性: 31.214676 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.37
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 6