2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 477654
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: C(=O)(NCc1nccc(c1)OC)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1nccc(c1)OC)O
• InChI: InChI=1S/C12H18N2O3S/c1-17-10-3-5-13-9(7-10)8-14-12(16)11(15)4-6-18-2/h3,5,7,11,15H,4,6,8H2,1-2H3,(H,14,16)
• InChIKey: NHTDFFFGUXZCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.714109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28491187
• LogD (pH = 7.4): 0.021001672
• Log P: 0.026933627
• 摩尔折射率: 71.0441 cm^3
• 极化性: 27.907452 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.59
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7