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

• ChemBase编号: 782241
• 分子式: C15H13NO4
• 平均质量: 271.26802
• 单一同位素质量: 271.0844579
• SMILES: c1(c(=O)c(cn(c1)CC=C)Oc1ccccc1)C(=O)O
• Canonical SMILES: C=CCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C15H13NO4/c1-2-8-16-9-12(15(18)19)14(17)13(10-16)20-11-6-4-3-5-7-11/h2-7,9-10H,1,8H2,(H,18,19)
• InChIKey: NDRJXACSKHLZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-5-phenoxy-1-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-5-phenoxy-1-(prop-2-en-1-yl)pyridine-3-carboxylic acid
• 别名: 1-allyl-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9285877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95416784
• LogD (pH = 7.4): -0.66626656
• Log P: 2.5323207
• 摩尔折射率: 74.3754 cm^3
• 极化性: 27.859175 Å^3

Provided by Chembridge

• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.21