7-methyl-4-[4-(propan-2-yloxy)phenyl]-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227419
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C)C
• InChI: InChI=1S/C18H19NO4/c1-10(2)22-13-6-4-12(5-7-13)14-9-16(20)23-15-8-11(3)19-18(21)17(14)15/h4-8,10,14H,9H2,1-3H3,(H,19,21)
• InChIKey: LJVHUJOMBJJCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[4-(propan-2-yloxy)phenyl]-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(4-isopropoxyphenyl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283329
• PubChem CID: 71754547

理论计算性质

• Acid pKa: 10.916364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9550724
• LogD (pH = 7.4): 1.9549568
• Log P: 1.9550738
• 摩尔折射率: 87.7632 cm^3
• 极化性: 33.14193 Å^3
• 极化表面积: 64.63 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