(2S)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 222336
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@H](C(=O)N)CCC1)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H22N2O5/c1-10-11(2)19(24)26-17-12(3)15(7-6-13(10)17)25-9-16(22)21-8-4-5-14(21)18(20)23/h6-7,14H,4-5,8-9H2,1-3H3,(H2,20,23)/t14-/m0/s1
• InChIKey: WFDLVVAEZHPXEA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278246
• PubChem CID: 39377964

CALCULATED PROPERTIES

• Acid pKa: 15.359731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.241242
• LogD (pH = 7.4): 1.2412422
• Log P: 1.241242
• Molar Refractivity: 94.5854 cm^3
• Polarizability: 36.45222 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds