methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-imidazol-5-yl)propanoate

• ChemBase ID: 184822
• Molecular Formular: C26H23N3O9
• Molecular Mass: 521.47552
• Monoisotopic Mass: 521.14342933
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)Cc1[nH]cnc1
• Canonical SMILES: COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H23N3O9/c1-34-26(33)18(7-15-10-27-13-28-15)29-23(31)12-37-16-8-19(30)24-22(9-16)38-11-17(25(24)32)14-2-3-20-21(6-14)36-5-4-35-20/h2-3,6,8-11,13,18,30H,4-5,7,12H2,1H3,(H,27,28)(H,29,31)/t18-/m1/s1
• InChIKey: BWLXGEBYZZYXMK-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-imidazol-5-yl)propanoate
• IUPAC Traditional name: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-(3H-imidazol-4-yl)propanoate

Database IDs

• PubChem SID: 164240732
• PubChem CID: 39358521

CALCULATED PROPERTIES

• Acid pKa: 8.5224495
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.8284423
• LogD (pH = 7.4): 1.2616332
• Log P: 1.2240517
• Molar Refractivity: 130.8545 cm^3
• Polarizability: 50.442833 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers, Tautomers
• Classification: Rare Derivatives of Natural Compounds