1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 842013
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c1(c(=O)c(cn(c1)CC1(CO)CCC1)Oc1ccccc1)C(=O)O
• Canonical SMILES: OCC1(CCC1)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C18H19NO5/c20-12-18(7-4-8-18)11-19-9-14(17(22)23)16(21)15(10-19)24-13-5-2-1-3-6-13/h1-3,5-6,9-10,20H,4,7-8,11-12H2,(H,22,23)
• InChIKey: RTSJXCFHYGAQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Log P: 2.1234465
• 摩尔折射率: 87.9285 cm^3
• 极化性: 33.539394 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
• Acid pKa: 3.949583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.56550395
• LogD (pH = 7.4): -1.0638236

Provided by Chembridge

• Log P: 2.54
• LOG S: -3.37
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2