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

• ChemBase编号: 228006
• 分子式: C18H13NO5
• 平均质量: 323.29952
• 单一同位素质量: 323.07937252
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C18H13NO5/c1-9-6-14-16(18(22)19-9)11(7-15(20)24-14)12-8-23-13-5-3-2-4-10(13)17(12)21/h2-6,8,11H,7H2,1H3,(H,19,22)
• InChIKey: FFORNRAEJFGTON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283916
• PubChem CID: 71755124

理论计算性质

• Acid pKa: -15.524958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4374349
• LogD (pH = 7.4): -1.4374793
• Log P: -2.0240655
• 摩尔折射率: 86.6786 cm^3
• 极化性: 32.260365 Å^3
• 极化表面积: 81.7 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