2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 180877
• 分子式: C25H21NO9
• 平均质量: 479.43554
• 单一同位素质量: 479.12163126
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)ON1C(=O)CCC1=O)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C25H21NO9/c1-14-24(15-3-6-18-20(11-15)32-10-2-9-31-18)25(30)17-5-4-16(12-19(17)34-14)33-13-23(29)35-26-21(27)7-8-22(26)28/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: ITAXPBWXVUDUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164236787
• PubChem CID: 1747699

理论计算性质

• Acid pKa: 17.702316
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8026308
• LogD (pH = 7.4): 1.8026308
• Log P: 1.8026308
• 摩尔折射率: 120.4837 cm^3
• 极化性: 46.438168 Å^3
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 6
• 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