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

• ChemBase ID: 213800
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C25H25NO4/c1-14(2)26-23(27)11-10-18-15(3)19-12-20-22(13-21(19)30-25(18)28)29-16(4)24(20)17-8-6-5-7-9-17/h5-9,12-14H,10-11H2,1-4H3,(H,26,27)
• InChIKey: QODBFJOMEKGVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269710
• PubChem CID: 4868947

CALCULATED PROPERTIES

• Acid pKa: 15.316754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.243226
• LogD (pH = 7.4): 4.243227
• Log P: 4.243227
• Molar Refractivity: 116.0684 cm^3
• Polarizability: 46.921997 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds