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

• ChemBase ID: 214024
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC(c1ccccc1)C
• InChI: InChI=1S/C26H29NO4/c1-16(18-8-6-5-7-9-18)15-27-24(28)13-21-17(2)20-12-19-10-11-26(3,4)31-22(19)14-23(20)30-25(21)29/h5-9,12,14,16H,10-11,13,15H2,1-4H3,(H,27,28)
• InChIKey: YLSWBRWAYNLSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269934
• PubChem CID: 4869323

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.765915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4214096
• LogD (pH = 7.4): 4.4214096
• Log P: 4.4214096
• Molar Refractivity: 120.443 cm^3
• Polarizability: 46.624622 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds