2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-phenylpropyl)acetamide

• ChemBase ID: 219612
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCc1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C27H31NO5/c1-17-20(15-23(29)28-14-8-11-18-9-6-5-7-10-18)26(30)32-25-19-12-13-27(2,3)33-21(19)16-22(31-4)24(17)25/h5-7,9-10,16H,8,11-15H2,1-4H3,(H,28,29)
• InChIKey: HRLKEHHMNUIKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-phenylpropyl)acetamide

Database IDs

• PubChem SID: 164275522
• PubChem CID: 16409508

CALCULATED PROPERTIES

• Acid pKa: 14.682448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.343334
• LogD (pH = 7.4): 4.343334
• Log P: 4.343334
• Molar Refractivity: 127.0356 cm^3
• Polarizability: 49.14655 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds