ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethoxy]-2H-chromen-3-yl}propanoate

• ChemBase编号: 224886
• 分子式: C20H22N2O7
• 平均质量: 402.39788
• 单一同位素质量: 402.14270105
• SMILES: N1(C(=O)NCC1)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1CCNC1=O
• InChI: InChI=1S/C20H22N2O7/c1-3-27-18(24)7-6-15-12(2)14-5-4-13(10-16(14)29-19(15)25)28-11-17(23)22-9-8-21-20(22)26/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,26)
• InChIKey: JTCDCFZZENSDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethoxy]-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethoxy]chromen-3-yl}propanoate

登记号

• PubChem SID: 164280796
• PubChem CID: 52905421

理论计算性质

• Acid pKa: 12.78929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99416167
• LogD (pH = 7.4): 0.99415994
• Log P: 0.99416167
• 摩尔折射率: 101.0098 cm^3
• 极化性: 39.20968 Å^3
• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 8
• 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