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

• ChemBase ID: 214563
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H23NO5/c1-15-18-10-20-21(16-6-3-2-4-7-16)14-30-22(20)12-23(18)31-25(28)19(15)11-24(27)26-13-17-8-5-9-29-17/h2-4,6-7,10,12,14,17H,5,8-9,11,13H2,1H3,(H,26,27)
• InChIKey: REIUSDSUUSPFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270473
• PubChem CID: 4967842

CALCULATED PROPERTIES

• Acid pKa: 14.68964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2443027
• LogD (pH = 7.4): 3.2443027
• Log P: 3.2443027
• Molar Refractivity: 115.405 cm^3
• Polarizability: 46.93697 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds