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

• ChemBase ID: 222346
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@H](C(=O)N)CCC1)C)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O5/c1-15-18-10-11-21(31-14-22(28)27-12-6-9-20(27)24(26)29)16(2)23(18)32-25(30)19(15)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,20H,6,9,12-14H2,1-2H3,(H2,26,29)/t20-/m0/s1
• InChIKey: SCORYBLOSLYSHT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278256
• PubChem CID: 39377975

CALCULATED PROPERTIES

• Acid pKa: 15.358918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8196146
• LogD (pH = 7.4): 2.8196146
• Log P: 2.8196146
• Molar Refractivity: 119.2814 cm^3
• Polarizability: 46.006355 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds