N-(2-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214325
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H27NO4/c1-16-19-13-18-9-11-25(2,3)30-21(18)15-22(19)29-24(28)20(16)14-23(27)26-12-10-17-7-5-4-6-8-17/h4-8,13,15H,9-12,14H2,1-3H3,(H,26,27)
• InChIKey: LTBYNORYWQMPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270235
• PubChem CID: 4869840

CALCULATED PROPERTIES

• Acid pKa: 14.755917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.056437
• LogD (pH = 7.4): 4.056437
• Log P: 4.056437
• Molar Refractivity: 115.9714 cm^3
• Polarizability: 44.78291 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds