2-hydroxy-N-methyl-4-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 323961
• 分子式: C14H18N2O2S3
• 平均质量: 342.49992
• 单一同位素质量: 342.05304083
• SMILES: n1c(scc1CN(C(=O)C(CCSC)O)C)c1sccc1
• Canonical SMILES: CSCCC(C(=O)N(Cc1csc(n1)c1cccs1)C)O
• InChI: InChI=1S/C14H18N2O2S3/c1-16(14(18)11(17)5-7-19-2)8-10-9-21-13(15-10)12-4-3-6-20-12/h3-4,6,9,11,17H,5,7-8H2,1-2H3
• InChIKey: XXGPILXIQCSDDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.143929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0866385
• LogD (pH = 7.4): 2.0866632
• Log P: 2.0866644
• 摩尔折射率: 98.8344 cm^3
• 极化性: 34.864952 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7