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

• ChemBase编号: 184751
• 分子式: C17H15NO7
• 平均质量: 345.3035
• 单一同位素质量: 345.08485183
• SMILES: N1(OC(=O)C(Oc2cc3oc(=O)cc(c3cc2)C)C)C(=O)CCC1=O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H15NO7/c1-9-7-16(21)24-13-8-11(3-4-12(9)13)23-10(2)17(22)25-18-14(19)5-6-15(18)20/h3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: ACCFSCWDCBLXHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240661
• PubChem CID: 3263670

理论计算性质

• Acid pKa: 17.701532
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3414159
• LogD (pH = 7.4): 1.3414159
• Log P: 1.3414159
• 摩尔折射率: 83.4261 cm^3
• 极化性: 32.574383 Å^3
• 极化表面积: 99.21 Å^2
• 可自由旋转的化学键: 5
• 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