(2S)-1-(2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 222111
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)N1[C@H](C(=O)N)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C24H24N2O7/c1-30-19-8-6-14(11-21(19)31-2)17-10-15-5-7-16(12-20(15)33-24(17)29)32-13-22(27)26-9-3-4-18(26)23(25)28/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H2,25,28)/t18-/m0/s1
• InChIKey: MAIJLCRGGMZPNR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(2-{[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278021
• PubChem CID: 39377665

CALCULATED PROPERTIES

• Acid pKa: 15.237259
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3856208
• LogD (pH = 7.4): 1.385621
• Log P: 1.3856208
• Molar Refractivity: 118.2836 cm^3
• Polarizability: 45.70958 Å^3
• Polar Surface Area: 117.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds