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

• ChemBase ID: 205237
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C24H28N2O5/c1-13-15-9-17-18(24(2,3)4)12-30-19(17)11-20(15)31-23(29)16(13)10-21(27)26-7-5-14(6-8-26)22(25)28/h9,11-12,14H,5-8,10H2,1-4H3,(H2,25,28)
• InChIKey: DKPLKRRIIUSSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261147
• PubChem CID: 1772406

CALCULATED PROPERTIES

• Acid pKa: 14.695046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2133884
• LogD (pH = 7.4): 2.213389
• Log P: 2.213389
• Molar Refractivity: 115.7808 cm^3
• Polarizability: 45.62678 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