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

• ChemBase编号: 523199
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(N2CCOCC2)c(CNC(=O)CCSC)cccn1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C14H21N3O2S/c1-20-10-4-13(18)16-11-12-3-2-5-15-14(12)17-6-8-19-9-7-17/h2-3,5H,4,6-11H2,1H3,(H,16,18)
• InChIKey: PAYIYHOMXJRIOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5766679
• LogD (pH = 7.4): 1.2203461
• Log P: 1.2423327
• 摩尔折射率: 82.7161 cm^3
• 极化性: 31.382305 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.81
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5