4-oxo-1-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 414516
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c(=O)c(cn(c1)CCN1C(=O)NCC1)Oc1ccccc1)C(=O)O
• Canonical SMILES: O=C1NCCN1CCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c21-15-13(16(22)23)10-19(8-9-20-7-6-18-17(20)24)11-14(15)25-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,24)(H,22,23)
• InChIKey: QMCDUGXOOQZUDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8486845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88997555
• LogD (pH = 7.4): -2.4741316
• Log P: 0.7652153
• 摩尔折射率: 89.1074 cm^3
• 极化性: 33.479027 Å^3
• 极化表面积: 99.18 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: 1.05
• LOG S: -2.6
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 6