ethyl 1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 655377
• 分子式: C19H23NO5S
• 平均质量: 377.45462
• 单一同位素质量: 377.12969384
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@@H](CCSC)CO)C(=O)OCC
• Canonical SMILES: CSCC[C@H](n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)OCC)CO
• InChI: InChI=1S/C19H23NO5S/c1-3-24-19(23)16-11-20(14(13-21)9-10-26-2)12-17(18(16)22)25-15-7-5-4-6-8-15/h4-8,11-12,14,21H,3,9-10,13H2,1-2H3/t14-/m0/s1
• InChIKey: LXBDMDRHHVFADU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.085893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9150076
• LogD (pH = 7.4): 2.9150076
• Log P: 2.9150076
• 摩尔折射率: 102.5302 cm^3
• 极化性: 39.405716 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 10