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

• ChemBase ID: 196992
• Molecular Formular: C22H17F2NO4
• Molecular Mass: 397.3714864
• Monoisotopic Mass: 397.11256447
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H17F2NO4/c1-11-10-28-19-9-20-16(8-15(11)19)12(2)14(22(27)29-20)4-6-21(26)25-13-3-5-17(23)18(24)7-13/h3,5,7-10H,4,6H2,1-2H3,(H,25,26)
• InChIKey: KWXJEXYBXDHDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252902
• PubChem CID: 1750088

CALCULATED PROPERTIES

• Acid pKa: 13.868817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4394507
• LogD (pH = 7.4): 4.4394507
• Log P: 4.4394507
• Molar Refractivity: 103.6475 cm^3
• Polarizability: 39.35106 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds