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

• ChemBase ID: 222004
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1[C@H](C(=O)N)CCC1)cc2)c1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H20N2O5/c23-22(27)18-7-4-10-24(18)20(25)13-28-15-8-9-16-17(14-5-2-1-3-6-14)12-21(26)29-19(16)11-15/h1-3,5-6,8-9,11-12,18H,4,7,10,13H2,(H2,23,27)/t18-/m0/s1
• InChIKey: BKKKTQFUMWDWLG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277914
• PubChem CID: 39377528

CALCULATED PROPERTIES

• Acid pKa: 15.221255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4660742
• LogD (pH = 7.4): 1.4660742
• Log P: 1.4660742
• Molar Refractivity: 114.4578 cm^3
• Polarizability: 40.5604 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds