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

• ChemBase ID: 186382
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N1[C@H](C(=O)N)CCC1)cc2)Oc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C22H20N2O6/c23-22(27)17-7-4-10-24(17)20(25)13-28-15-8-9-16-18(11-15)29-12-19(21(16)26)30-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,17H,4,7,10,13H2,(H2,23,27)/t17-/m0/s1
• InChIKey: FMXHVDWCZGOYTE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242292
• PubChem CID: 40548647

CALCULATED PROPERTIES

• Acid pKa: 15.109787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4760247
• LogD (pH = 7.4): 1.4760247
• Log P: 1.4760247
• Molar Refractivity: 106.8719 cm^3
• Polarizability: 41.18234 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: i-PrOH
• Classification: Derivatives & analogs of Natural Compounds