2-hydroxy-4-(methylsulfanyl)-N-[2-(5-methylthiophen-2-yl)ethyl]butanamide

• ChemBase编号: 631862
• 分子式: C12H19NO2S2
• 平均质量: 273.41476
• 单一同位素质量: 273.08572085
• SMILES: s1c(ccc1C)CCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCc1ccc(s1)C)O
• InChI: InChI=1S/C12H19NO2S2/c1-9-3-4-10(17-9)5-7-13-12(15)11(14)6-8-16-2/h3-4,11,14H,5-8H2,1-2H3,(H,13,15)
• InChIKey: QJZFEQUVWVTOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-N-[2-(5-methylthiophen-2-yl)ethyl]butanamide
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-N-[2-(5-methylthiophen-2-yl)ethyl]butanamide
• 别名: 2-hydroxy-N-[2-(5-methyl-2-thienyl)ethyl]-4-(methylthio)butanamide

理论计算性质

JChem

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.151767
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1682088
• LogD (pH = 7.4): 2.1682081
• Log P: 2.1682088
• 摩尔折射率: 74.0716 cm^3
• 极化性: 28.537779 Å^3

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.98