N-[(4-chlorophenyl)methyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 197442
• Molecular Formular: C23H20ClNO4
• Molecular Mass: 409.8622
• Monoisotopic Mass: 409.10808581
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H20ClNO4/c1-13-12-28-20-10-21-19(9-18(13)20)14(2)17(23(27)29-21)7-8-22(26)25-11-15-3-5-16(24)6-4-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26)
• InChIKey: OXHVPBVLAIKRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253352
• PubChem CID: 1751108

CALCULATED PROPERTIES

• Acid pKa: 14.381512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.464996
• LogD (pH = 7.4): 4.4649963
• Log P: 4.4649963
• Molar Refractivity: 111.0737 cm^3
• Polarizability: 43.704464 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds