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

• ChemBase编号: 228229
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2C1=Cc2c(OC1)cccc2
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C18H15NO4/c1-10-6-15-17(18(21)19-10)13(8-16(20)23-15)12-7-11-4-2-3-5-14(11)22-9-12/h2-7,13H,8-9H2,1H3,(H,19,21)
• InChIKey: NTHFGBIKVDDYNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284139
• PubChem CID: 71755344

理论计算性质

• Acid pKa: 3.7529378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3877796
• LogD (pH = 7.4): -1.0609418
• Log P: 1.2727737
• 摩尔折射率: 86.7098 cm^3
• 极化性: 32.24971 Å^3
• 极化表面积: 64.63 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