1-[(1R)-2-hydroxy-1-phenylethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 618927
• 分子式: C20H17NO5
• 平均质量: 351.35268
• 单一同位素质量: 351.11067265
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@H](c1ccccc1)CO)C(=O)O
• Canonical SMILES: OC[C@H](n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H17NO5/c22-13-17(14-7-3-1-4-8-14)21-11-16(20(24)25)19(23)18(12-21)26-15-9-5-2-6-10-15/h1-12,17,22H,13H2,(H,24,25)/t17-/m0/s1
• InChIKey: ZWTFXDJOUZPZTJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-2-hydroxy-1-phenylethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(1R)-2-hydroxy-1-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[(1R)-2-hydroxy-1-phenylethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9230974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3117687
• LogD (pH = 7.4): -0.3062961
• Log P: 2.895209
• 摩尔折射率: 95.7878 cm^3
• 极化性: 36.46718 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.32
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6