(2S)-1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 222382
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N1(C(=O)COc2c3c(cc(=O)oc3cc(c2)C)CCC)[C@H](C(=O)N)CCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@H]1C(=O)N)cc(c2)C
• InChI: InChI=1S/C20H24N2O5/c1-3-5-13-10-18(24)27-16-9-12(2)8-15(19(13)16)26-11-17(23)22-7-4-6-14(22)20(21)25/h8-10,14H,3-7,11H2,1-2H3,(H2,21,25)/t14-/m0/s1
• InChIKey: XAPCJSOBXPBLRQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278292
• PubChem CID: 39378035

CALCULATED PROPERTIES

• Acid pKa: 15.164846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.734829
• LogD (pH = 7.4): 1.734829
• Log P: 1.734829
• Molar Refractivity: 99.4303 cm^3
• Polarizability: 38.285576 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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