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

• ChemBase ID: 218766
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)O
• InChI: InChI=1S/C25H25NO6/c1-15-18(8-9-24(28)26-12-17(27)13-30-2)25(29)32-23-11-22-20(10-19(15)23)21(14-31-22)16-6-4-3-5-7-16/h3-7,10-11,14,17,27H,8-9,12-13H2,1-2H3,(H,26,28)
• InChIKey: PBVHFWYRARGSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274676
• PubChem CID: 16408714

CALCULATED PROPERTIES

• Acid pKa: 14.05719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5929713
• LogD (pH = 7.4): 2.592972
• Log P: 2.592972
• Molar Refractivity: 118.7573 cm^3
• Polarizability: 48.27654 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds