3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-(methylsulfamoyl)ethyl]propanamide

• ChemBase编号: 499182
• 分子式: C13H19FN2O3S2
• 平均质量: 334.4299632
• 单一同位素质量: 334.0821127
• SMILES: S(=O)(=O)(CCNC(=O)CCSCc1ccc(F)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C13H19FN2O3S2/c1-15-21(18,19)9-7-16-13(17)6-8-20-10-11-2-4-12(14)5-3-11/h2-5,15H,6-10H2,1H3,(H,16,17)
• InChIKey: QMOUZRUZPLPMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-(methylsulfamoyl)ethyl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-(methylsulfamoyl)ethyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-{2-[(methylamino)sulfonyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.692757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6840187
• LogD (pH = 7.4): 0.68399936
• Log P: 0.68401897
• 摩尔折射率: 82.4404 cm^3
• 极化性: 32.550774 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 8