1-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide

• ChemBase ID: 204410
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)N)CC1)C)c2)C)c1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H28N2O5/c1-16-20(8-9-25(31)30-12-10-19(11-13-30)27(29)32)28(33)35-23-15-24-22(14-21(16)23)26(17(2)34-24)18-6-4-3-5-7-18/h3-7,14-15,19H,8-13H2,1-2H3,(H2,29,32)
• InChIKey: YDNORMNQUHRUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164260320
• PubChem CID: 1768660

CALCULATED PROPERTIES

• Acid pKa: 16.234707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9596853
• LogD (pH = 7.4): 2.959688
• Log P: 2.959688
• Molar Refractivity: 132.0018 cm^3
• Polarizability: 52.89478 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds