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

• ChemBase ID: 213538
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)CCc1ccccc1
• InChI: InChI=1S/C25H25NO4/c1-15-14-29-22-13-23-20(11-19(15)22)17(3)21(25(28)30-23)12-24(27)26-16(2)9-10-18-7-5-4-6-8-18/h4-8,11,13-14,16H,9-10,12H2,1-3H3,(H,26,27)
• InChIKey: DALYDAZGUYAUHE-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-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164269448
• PubChem CID: 4967560

CALCULATED PROPERTIES

• Acid pKa: 14.738579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.566188
• LogD (pH = 7.4): 4.566188
• Log P: 4.566188
• Molar Refractivity: 115.4427 cm^3
• Polarizability: 45.537502 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds