2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 858948
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N(Cc1ccncc1C)C)O
• InChI: InChI=1S/C13H20N2O2S/c1-10-8-14-6-4-11(10)9-15(2)13(17)12(16)5-7-18-3/h4,6,8,12,16H,5,7,9H2,1-3H3
• InChIKey: QPWPQPPZGGTHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.144388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56463134
• LogD (pH = 7.4): 0.83487314
• Log P: 0.84023046
• 摩尔折射率: 75.041 cm^3
• 极化性: 28.972912 Å^3
• 极化表面积: 53.43 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: 0.74
• LOG S: -0.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6