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

• ChemBase ID: 222517
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N1[C@H](C(=O)N)CCC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C23H22N2O6/c1-29-16-7-4-14(5-8-16)18-11-15-6-9-17(12-20(15)31-23(18)28)30-13-21(26)25-10-2-3-19(25)22(24)27/h4-9,11-12,19H,2-3,10,13H2,1H3,(H2,24,27)/t19-/m0/s1
• InChIKey: SHJPPJSBOPMFIK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278427
• PubChem CID: 39378179

CALCULATED PROPERTIES

• Acid pKa: 15.2372875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5432922
• LogD (pH = 7.4): 1.5432922
• Log P: 1.5432922
• Molar Refractivity: 111.8204 cm^3
• Polarizability: 43.167755 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