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

• ChemBase ID: 214067
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H21NO5/c1-12-14(3)28-20-11-21-18(9-17(12)20)13(2)19(23(26)29-21)10-22(25)24-15-5-7-16(27-4)8-6-15/h5-9,11H,10H2,1-4H3,(H,24,25)
• InChIKey: KIYBNXNPEWNGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269977
• PubChem CID: 4869404

CALCULATED PROPERTIES

• Acid pKa: 10.948148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7513669
• LogD (pH = 7.4): 3.7512455
• Log P: 3.7513683
• Molar Refractivity: 110.2266 cm^3
• Polarizability: 42.430313 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds