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

• ChemBase ID: 210411
• Molecular Formular: C26H23BrN2O5
• Molecular Mass: 523.37522
• Monoisotopic Mass: 522.07903385
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C26H23BrN2O5/c1-14-18-10-20-21(15-2-4-17(27)5-3-15)13-33-22(20)12-23(18)34-26(32)19(14)11-24(30)29-8-6-16(7-9-29)25(28)31/h2-5,10,12-13,16H,6-9,11H2,1H3,(H2,28,31)
• InChIKey: LDJJZCNSTOTKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266321
• PubChem CID: 1791985

CALCULATED PROPERTIES

• Acid pKa: 14.694892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.08431
• LogD (pH = 7.4): 3.0843105
• Log P: 3.0843105
• Molar Refractivity: 129.8739 cm^3
• Polarizability: 51.98291 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds