4-hydroxy-6,7-dimethoxy-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 194376
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H20N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: OPJPQQMYUHXZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6,7-dimethoxy-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-6,7-dimethoxy-2-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164250286
• PubChem CID: 54682422

理论计算性质

• Acid pKa: 6.1739035
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.13251063
• LogD (pH = 7.4): -1.2896583
• Log P: -0.04918152
• 摩尔折射率: 91.1458 cm^3
• 极化性: 34.122677 Å^3
• 极化表面积: 106.12 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