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

• ChemBase ID: 207340
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H30N2O5/c1-14-16(5-6-22(28)27-9-7-15(8-10-27)23(26)29)24(30)32-21-12-20-18(11-17(14)21)19(13-31-20)25(2,3)4/h11-13,15H,5-10H2,1-4H3,(H2,26,29)
• InChIKey: QWOLAYBJNMLFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263250
• PubChem CID: 1779430

CALCULATED PROPERTIES

• Acid pKa: 16.234707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6579547
• LogD (pH = 7.4): 2.6579576
• Log P: 2.6579576
• Molar Refractivity: 120.3818 cm^3
• Polarizability: 47.46638 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