methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate

• ChemBase编号: 3689
• 分子式: C21H14O7
• 平均质量: 378.33166
• 单一同位素质量: 378.07395279
• SMILES: COC(=O)C1=C(C)CC(=O)c2c(O)c3c(cc12)C(=O)c1cccc(O)c1C3=O
• Canonical SMILES: COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O
• InChI: InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
• InChIKey: QHNJNOBWURJIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate
• IUPAC传统名: @nogalaviketone
• 别名: Nogalaviketone

登记号

• PubChem SID: 160967127; 46505354
• PubChem CID: 5289026

理论计算性质

JChem

• Acid pKa: 6.299239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.3399386
• LogD (pH = 7.4): 3.263051
• Log P: 4.4039087
• 摩尔折射率: 99.5484 cm^3
• 极化性: 37.380753 Å^3
• 极化表面积: 117.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.21
• 溶解度: 2.33e-02 g/l

详细说明

DrugBank - DB04064

Drug information: experimental