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

• ChemBase ID: 224886
• Molecular Formular: C20H22N2O7
• Molecular Mass: 402.39788
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280796
• PubChem CID: 52905421

CALCULATED PROPERTIES

• Acid pKa: 12.78929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99416167
• LogD (pH = 7.4): 0.99415994
• Log P: 0.99416167
• Molar Refractivity: 101.0098 cm^3
• Polarizability: 39.20968 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds