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

• ChemBase ID: 205640
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H26N2O5/c1-15-19-12-21-23(33-16(2)25(21)17-6-4-3-5-7-17)14-22(19)34-27(32)20(15)13-24(30)29-10-8-18(9-11-29)26(28)31/h3-7,12,14,18H,8-11,13H2,1-2H3,(H2,28,31)
• InChIKey: KOOVZBOUJVHKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261550
• PubChem CID: 1774421

CALCULATED PROPERTIES

• Acid pKa: 14.6948805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5151188
• LogD (pH = 7.4): 2.5151193
• Log P: 2.5151193
• Molar Refractivity: 127.4008 cm^3
• Polarizability: 51.051163 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds