2,5-dioxopyrrolidin-1-yl 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoate

• ChemBase编号: 184159
• 分子式: C22H17NO7
• 平均质量: 407.37288
• 单一同位素质量: 407.10050189
• SMILES: N1(OC(=O)C(Oc2cc3c(c(cc(=O)o3)c3ccccc3)cc2)C)C(=O)CCC1=O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C22H17NO7/c1-13(22(27)30-23-19(24)9-10-20(23)25)28-15-7-8-16-17(14-5-3-2-4-6-14)12-21(26)29-18(16)11-15/h2-8,11-13H,9-10H2,1H3
• InChIKey: JVSLXAVFKBXCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanoate

登记号

• PubChem SID: 164240069
• PubChem CID: 3818129

理论计算性质

• Acid pKa: 17.701532
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.47522
• LogD (pH = 7.4): 2.47522
• Log P: 2.47522
• 摩尔折射率: 112.6968 cm^3
• 极化性: 40.240967 Å^3
• 极化表面积: 99.21 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