6,6-dimethyl-5-oxo-N-[3-(phenylsulfanyl)propyl]thiomorpholine-3-carboxamide

• ChemBase编号: 419990
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: N1C(=O)C(SCC1C(=O)NCCCSc1ccccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCSc1ccccc1
• InChI: InChI=1S/C16H22N2O2S2/c1-16(2)15(20)18-13(11-22-16)14(19)17-9-6-10-21-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: FVDOVUXDHNANAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-[3-(phenylsulfanyl)propyl]thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-[3-(phenylsulfanyl)propyl]thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-[3-(phenylthio)propyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.083388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8700739
• LogD (pH = 7.4): 1.8699952
• Log P: 1.870075
• 摩尔折射率: 93.5955 cm^3
• 极化性: 36.544724 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6