2,5-dioxopyrrolidin-1-yl 2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate

• ChemBase编号: 180662
• 分子式: C21H15NO8
• 平均质量: 409.3457
• 单一同位素质量: 409.07976645
• SMILES: N1(C(=O)CCC1=O)OC(=O)COc1cc2c(c(=O)c(co2)Oc2ccccc2)cc1
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C21H15NO8/c23-18-8-9-19(24)22(18)30-20(25)12-27-14-6-7-15-16(10-14)28-11-17(21(15)26)29-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2
• InChIKey: YDSRTZVFTQEZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-[(4-oxo-3-phenoxychromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164236572
• PubChem CID: 42648504

理论计算性质

• Acid pKa: 17.702316
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9164062
• LogD (pH = 7.4): 1.9164062
• Log P: 1.9164062
• 摩尔折射率: 100.617 cm^3
• 极化性: 39.052418 Å^3
• 极化表面积: 108.44 Å^2
• 可自由旋转的化学键: 7
• 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