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

• ChemBase ID: 216858
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)OC
• InChI: InChI=1S/C23H21NO6/c1-12-11-29-20-10-21-16(8-15(12)20)13(2)17(23(26)30-21)9-22(25)24-18-7-14(27-3)5-6-19(18)28-4/h5-8,10-11H,9H2,1-4H3,(H,24,25)
• InChIKey: XBEYSLXLWAAEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272768
• PubChem CID: 4869288

CALCULATED PROPERTIES

• Acid pKa: 10.872222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.394134
• LogD (pH = 7.4): 3.3939898
• Log P: 3.3941357
• Molar Refractivity: 111.5401 cm^3
• Polarizability: 43.191998 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds