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

• ChemBase ID: 222271
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N1([C@H](C(=O)N)CCC1)C(=O)COc1cc2oc(=O)cc(c2cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C20H24N2O5/c1-2-3-5-13-10-19(24)27-17-11-14(7-8-15(13)17)26-12-18(23)22-9-4-6-16(22)20(21)25/h7-8,10-11,16H,2-6,9,12H2,1H3,(H2,21,25)/t16-/m0/s1
• InChIKey: BSBFKNMKIFCNEU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278181
• PubChem CID: 39377871

CALCULATED PROPERTIES

• Acid pKa: 15.235481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6659762
• LogD (pH = 7.4): 1.6659763
• Log P: 1.6659762
• Molar Refractivity: 98.9901 cm^3
• Polarizability: 38.358166 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds