N-{4-[(trifluoromethyl)sulfanyl]phenyl}thiomorpholine-4-carboxamide

• ChemBase编号: 583202
• 分子式: C12H13F3N2OS2
• 平均质量: 322.3696296
• 单一同位素质量: 322.04213971
• SMILES: C(=O)(N1CCSCC1)Nc1ccc(SC(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C12H13F3N2OS2/c13-12(14,15)20-10-3-1-9(2-4-10)16-11(18)17-5-7-19-8-6-17/h1-4H,5-8H2,(H,16,18)
• InChIKey: OWWWWWHOTBTHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(trifluoromethyl)sulfanyl]phenyl}thiomorpholine-4-carboxamide
• IUPAC传统名: N-{4-[(trifluoromethyl)sulfanyl]phenyl}thiomorpholine-4-carboxamide
• 别名: N-{4-[(trifluoromethyl)thio]phenyl}thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.044719
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6546478
• LogD (pH = 7.4): 3.6546469
• Log P: 3.6546478
• 摩尔折射率: 77.7367 cm^3
• 极化性: 28.431543 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3