N-(2-carbamoylphenyl)-4-hydroxyquinoline-3-carboxamide

• ChemBase编号: 224887
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: c1(C(=O)Nc2c(C(=O)N)cccc2)c(c2c(nc1)cccc2)O
• Canonical SMILES: O=C(c1cnc2c(c1O)cccc2)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C17H13N3O3/c18-16(22)11-6-2-4-8-14(11)20-17(23)12-9-19-13-7-3-1-5-10(13)15(12)21/h1-9H,(H2,18,22)(H,19,21)(H,20,23)
• InChIKey: NSBFJNSMTCDZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-carbamoylphenyl)-4-hydroxyquinoline-3-carboxamide
• IUPAC传统名: N-(2-carbamoylphenyl)-4-hydroxyquinoline-3-carboxamide

登记号

• PubChem SID: 164280797
• PubChem CID: 43853609

理论计算性质

• Acid pKa: 8.645908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4194708
• LogD (pH = 7.4): 2.3964438
• Log P: 2.4198604
• 摩尔折射率: 86.5721 cm^3
• 极化性: 32.989166 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 3
• 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