2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

• ChemBase ID: 217126
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ccc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H28N2O4/c1-16-8-10-29(11-9-16)20-6-4-19(5-7-20)28-26(30)13-23-18(3)22-12-21-17(2)15-32-24(21)14-25(22)33-27(23)31/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,28,30)
• InChIKey: YPSKWDHSTXFMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

Database IDs

• PubChem SID: 164273036
• PubChem CID: 16407248

CALCULATED PROPERTIES

• Acid pKa: 10.953673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7972345
• LogD (pH = 7.4): 4.952399
• Log P: 4.9549074
• Molar Refractivity: 129.7329 cm^3
• Polarizability: 49.61315 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds