7-methyl-4-(quinolin-8-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 228110
• 分子式: C18H14N2O3
• 平均质量: 306.31536
• 单一同位素质量: 306.10044232
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c2ncccc2ccc1
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1cccc2c1nccc2
• InChI: InChI=1S/C18H14N2O3/c1-10-8-14-16(18(22)20-10)13(9-15(21)23-14)12-6-2-4-11-5-3-7-19-17(11)12/h2-8,13H,9H2,1H3,(H,20,22)
• InChIKey: PBWPPNUMJPJOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(quinolin-8-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 7-methyl-4-(quinolin-8-yl)-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164284020
• PubChem CID: 71755227

理论计算性质

• Acid pKa: 10.904776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4769365
• LogD (pH = 7.4): 1.4966373
• Log P: 1.4970168
• 摩尔折射率: 86.0539 cm^3
• 极化性: 33.545383 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 1
• 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