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

• ChemBase编号: 182237
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CCCCC)C(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: CCCCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)N)c(c2c1cccc2)O
• InChI: InChI=1S/C22H23N3O4/c1-2-3-8-13-25-17-12-7-5-10-15(17)19(26)18(22(25)29)21(28)24-16-11-6-4-9-14(16)20(23)27/h4-7,9-12,26H,2-3,8,13H2,1H3,(H2,23,27)(H,24,28)
• InChIKey: ZFGSFFRHWKXHIV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238147
• PubChem CID: 54686518

理论计算性质

• Acid pKa: 5.985475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.875659
• LogD (pH = 7.4): 1.5837637
• Log P: 2.9983144
• 摩尔折射率: 112.192 cm^3
• 极化性: 41.44612 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 7
• 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