4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid

• ChemBase编号: 494586
• 分子式: C16H15NO4
• 平均质量: 285.2946
• 单一同位素质量: 285.10010797
• SMILES: c1(c(c2ccc(C(=O)CCC(=O)O)cc2)cccn1)OC
• Canonical SMILES: COc1ncccc1c1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C16H15NO4/c1-21-16-13(3-2-10-17-16)11-4-6-12(7-5-11)14(18)8-9-15(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
• InChIKey: BDDPPWQZKWTUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid
• IUPAC传统名: 4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid
• 别名: 4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6796499
• LogD (pH = 7.4): -0.9556027
• Log P: 1.9896163
• 摩尔折射率: 77.1101 cm^3
• 极化性: 30.827345 Å^3
• 极化表面积: 76.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.0096936

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.76
• 极化表面积: 76.49 Å^2
• 可自由旋转的化学键: 6