2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218532
• 分子式: C22H19NO7
• 平均质量: 409.38876
• 单一同位素质量: 409.11615195
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc2c(oc(=O)cc2)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H19NO7/c1-22(2)10-16(25)21-15(24)8-14(9-18(21)30-22)28-11-19(26)23-13-4-5-17-12(7-13)3-6-20(27)29-17/h3-9,24H,10-11H2,1-2H3,(H,23,26)
• InChIKey: UHIKYPZYSBGZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274442
• PubChem CID: 16408492

理论计算性质

• Acid pKa: 9.875617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.91986
• LogD (pH = 7.4): 2.9184394
• Log P: 2.919878
• 摩尔折射率: 108.4179 cm^3
• 极化性: 40.731773 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 4
• 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