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

• ChemBase ID: 214351
• Molecular Formular: C24H25NO4
• Molecular Mass: 391.4596
• Monoisotopic Mass: 391.17835829
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccccc1
• InChI: InChI=1S/C24H25NO4/c1-15-18-11-17-9-10-24(2,3)29-20(17)13-21(18)28-23(27)19(15)12-22(26)25-14-16-7-5-4-6-8-16/h4-8,11,13H,9-10,12,14H2,1-3H3,(H,25,26)
• InChIKey: LDSJZSHZYASMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270261
• PubChem CID: 4869863

CALCULATED PROPERTIES

• Acid pKa: 14.646453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7677758
• LogD (pH = 7.4): 3.7677758
• Log P: 3.7677758
• Molar Refractivity: 111.2164 cm^3
• Polarizability: 42.9391 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds