(2S)-1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 222177
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C24H24N2O6/c1-14-20(31-13-21(27)26-11-3-4-19(26)24(25)29)10-9-17-18(12-22(28)32-23(14)17)15-5-7-16(30-2)8-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,25,29)/t19-/m0/s1
• InChIKey: OPRJABLDOVQOBP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278087
• PubChem CID: 39377744

CALCULATED PROPERTIES

• Acid pKa: 15.347645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8218243
• LogD (pH = 7.4): 1.8218243
• Log P: 1.8218243
• Molar Refractivity: 125.9622 cm^3
• Polarizability: 44.858147 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds