2-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 635935
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(N2CCOCC2)c(CNC(=O)CSC)cccn1
• Canonical SMILES: CSCC(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C13H19N3O2S/c1-19-10-12(17)15-9-11-3-2-4-14-13(11)16-5-7-18-8-6-16/h2-4H,5-10H2,1H3,(H,15,17)
• InChIKey: GLJHZZPDTDGDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(methylthio)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.169595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13210122
• LogD (pH = 7.4): 0.7757776
• Log P: 0.797764
• 摩尔折射率: 78.1151 cm^3
• 极化性: 29.548239 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.41
• LOG S: -2.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4