N-(propan-2-yl)-3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 224491
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C26H27NO4/c1-14(2)27-22(28)12-11-19-15(3)20-13-21-23(18-9-7-6-8-10-18)17(5)30-25(21)16(4)24(20)31-26(19)29/h6-10,13-14H,11-12H2,1-5H3,(H,27,28)
• InChIKey: CYIFHSHSAYGXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-isopropyl-3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164280401
• PubChem CID: 52905004

CALCULATED PROPERTIES

• Acid pKa: 15.39549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7566476
• LogD (pH = 7.4): 4.756648
• Log P: 4.756648
• Molar Refractivity: 121.1096 cm^3
• Polarizability: 48.68867 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