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

• ChemBase ID: 213702
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCc1ccccc1
• InChI: InChI=1S/C26H29NO4/c1-17-20-14-19-11-12-26(2,3)31-22(19)16-23(20)30-25(29)21(17)15-24(28)27-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3,(H,27,28)
• InChIKey: HQRJXSBKEBMHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269612
• PubChem CID: 4868794

CALCULATED PROPERTIES

• Acid pKa: 14.777507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5010056
• LogD (pH = 7.4): 4.5010056
• Log P: 4.5010056
• Molar Refractivity: 120.5724 cm^3
• Polarizability: 46.625237 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds