7-methyl-4-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227386
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n2c3c(c1)cccc3CCC2
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H18N2O4/c1-11-8-16-18(20(25)22-11)14(10-17(24)27-16)15-9-13-5-2-4-12-6-3-7-23(19(12)13)21(15)26/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,22,25)
• InChIKey: SDLPABBRQSYSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 7-methyl-4-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283296
• PubChem CID: 71754516

理论计算性质

• Acid pKa: -11.012846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1920409
• LogD (pH = 7.4): -1.1616957
• Log P: -3.4545622
• 摩尔折射率: 101.6962 cm^3
• 极化性: 37.568565 Å^3
• 极化表面积: 75.71 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