1-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 449460
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(C(O)(CC=C)CC=C)C)C(=O)O
• Canonical SMILES: C=CCC(C(n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C)(CC=C)O
• InChI: InChI=1S/C21H23NO5/c1-4-11-21(26,12-5-2)15(3)22-13-17(20(24)25)19(23)18(14-22)27-16-9-7-6-8-10-16/h4-10,13-15,26H,1-2,11-12H2,3H3,(H,24,25)
• InChIKey: OEOCVNCZRFIDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.129684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1654568
• LogD (pH = 7.4): 0.4708566
• Log P: 3.5509017
• 摩尔折射率: 103.319 cm^3
• 极化性: 39.277763 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.4
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 9