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

• ChemBase ID: 196449
• Molecular Formular: C24H22FNO4
• Molecular Mass: 407.4341832
• Monoisotopic Mass: 407.15328641
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H22FNO4/c1-13-15(3)29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)8-9-23(27)26-12-16-4-6-17(25)7-5-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27)
• InChIKey: SDKSATPOIXBHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252359
• PubChem CID: 1800903

CALCULATED PROPERTIES

• Acid pKa: 14.395873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2032146
• LogD (pH = 7.4): 4.2032146
• Log P: 4.203215
• Molar Refractivity: 111.635 cm^3
• Polarizability: 43.260056 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