2,5-dioxopyrrolidin-1-yl 8-(6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase编号: 186110
• 分子式: C24H19NO8
• 平均质量: 449.40956
• 单一同位素质量: 449.11106657
• SMILES: N1(OC(=O)c2cc(c3cc(=O)c4c(o3)cc(c(c4)C)C)c3c(c2)COCO3)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)c1cc2COCOc2c(c1)c1cc(=O)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C24H19NO8/c1-12-5-16-18(26)9-20(32-19(16)6-13(12)2)17-8-14(7-15-10-30-11-31-23(15)17)24(29)33-25-21(27)3-4-22(25)28/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: JLJVAONRTJLTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 8-(6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 8-(6,7-dimethyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

登记号

• PubChem SID: 164242020
• PubChem CID: 42648540

理论计算性质

• Acid pKa: 14.928707
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8780777
• LogD (pH = 7.4): 2.8780777
• Log P: 2.8780777
• 摩尔折射率: 115.7344 cm^3
• 极化性: 43.721184 Å^3
• 极化表面积: 108.44 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

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds