2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 853571
• 分子式: C12H20N2O2S2
• 平均质量: 288.4294
• 单一同位素质量: 288.09661989
• SMILES: n1c(c(sc1)CCCNC(=O)C(CCSC)O)C
• Canonical SMILES: CSCCC(C(=O)NCCCc1scnc1C)O
• InChI: InChI=1S/C12H20N2O2S2/c1-9-11(18-8-14-9)4-3-6-13-12(16)10(15)5-7-17-2/h8,10,15H,3-7H2,1-2H3,(H,13,16)
• InChIKey: PTCIGTCLJSPXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.147915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97630143
• LogD (pH = 7.4): 0.97663265
• Log P: 0.97663766
• 摩尔折射率: 76.354 cm^3
• 极化性: 29.520128 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8