N-(2-carbamoylphenyl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 183549
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CC(C)C)C(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: CC(Cn1c(=O)c(C(=O)Nc2ccccc2C(=O)N)c(c2c1cccc2)O)C
• InChI: InChI=1S/C21H21N3O4/c1-12(2)11-24-16-10-6-4-8-14(16)18(25)17(21(24)28)20(27)23-15-9-5-3-7-13(15)19(22)26/h3-10,12,25H,11H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: YXLISILCXUHTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-carbamoylphenyl)-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-carbamoylphenyl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide

登记号

• PubChem SID: 164239459
• PubChem CID: 54685110

理论计算性质

• Acid pKa: 5.9417043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3403144
• LogD (pH = 7.4): 1.019077
• Log P: 2.47415
• 摩尔折射率: 107.4616 cm^3
• 极化性: 39.608753 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds