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

• ChemBase ID: 213875
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C24H23NO5/c1-15-17(8-9-23(27)25-10-5-11-26)24(28)30-22-13-21-19(12-18(15)22)20(14-29-21)16-6-3-2-4-7-16/h2-4,6-7,12-14,26H,5,8-11H2,1H3,(H,25,27)
• InChIKey: XFZCXFDRXJVTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164269785
• PubChem CID: 4869060

CALCULATED PROPERTIES

• Acid pKa: 15.229286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.640139
• LogD (pH = 7.4): 2.6401403
• Log P: 2.6401403
• Molar Refractivity: 112.909 cm^3
• Polarizability: 45.752483 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds