1-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

• ChemBase ID: 207694
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)N)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H30N2O5/c1-13-16-10-18-19(25(3,4)5)12-31-21(18)14(2)22(16)32-24(30)17(13)11-20(28)27-8-6-15(7-9-27)23(26)29/h10,12,15H,6-9,11H2,1-5H3,(H2,26,29)
• InChIKey: XGICGWXVAMCVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164263604
• PubChem CID: 1780611

CALCULATED PROPERTIES

• Acid pKa: 14.693869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7268097
• LogD (pH = 7.4): 2.7268102
• Log P: 2.7268102
• Molar Refractivity: 120.822 cm^3
• Polarizability: 47.391304 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