(3R)-3-{[(3S)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2,4-dione

• ChemBase编号: 3982
• 分子式: C19H12O6
• 平均质量: 336.29498
• 单一同位素质量: 336.0633881
• SMILES: O1c2c(C(=O)[C@@H](C[C@@H]3C(=O)Oc4c(cccc4)C3=O)C1=O)cccc2
• Canonical SMILES: O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]1C(=O)Oc2c(C1=O)cccc2
• InChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+
• InChIKey: HIZKPJUTKKJDGA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{[(3S)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2,4-dione
• IUPAC传统名: (3R)-3-{[(3S)-2,4-dioxo-3H-1-benzopyran-3-yl]methyl}-3H-1-benzopyran-2,4-dione
• 别名: Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]

登记号

• PubChem SID: 46508476; 160967417
• PubChem CID: 17753965

理论计算性质

JChem

• Acid pKa: 3.0144846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7122947
• LogD (pH = 7.4): -1.2775298
• Log P: 2.685135
• 摩尔折射率: 85.333 cm^3
• 极化性: 33.009678 Å^3
• 极化表面积: 86.74 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: 2.37
• LOG S: -3.7
• 溶解度: 6.73e-02 g/l

详细说明

DrugBank - DB04392

Drug information: experimental