6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiomorpholine-3-carboxamide

• ChemBase编号: 405629
• 分子式: C14H19N3O2S2
• 平均质量: 325.44956
• 单一同位素质量: 325.09186886
• SMILES: N1C(=O)C(SCC1C(=O)NCCSc1ncccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C14H19N3O2S2/c1-14(2)13(19)17-10(9-21-14)12(18)16-7-8-20-11-5-3-4-6-15-11/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: PFGCVCYWRAGMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylthio)ethyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0274197
• LogD (pH = 7.4): 1.0307882
• Log P: 1.0309929
• 摩尔折射率: 87.0407 cm^3
• 极化性: 33.838924 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.37
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5