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

• ChemBase ID: 213065
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO5/c1-13-12-28-20-10-21-18(8-17(13)20)14(2)19(23(26)29-21)9-22(25)24-11-15-4-6-16(27-3)7-5-15/h4-8,10,12H,9,11H2,1-3H3,(H,24,25)
• InChIKey: CEYJYGPFDPKPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268975
• PubChem CID: 4966492

CALCULATED PROPERTIES

• Acid pKa: 14.601169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2587116
• LogD (pH = 7.4): 3.2587116
• Log P: 3.2587118
• Molar Refractivity: 108.1311 cm^3
• Polarizability: 42.517788 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