2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1-phenylethyl)acetamide

• ChemBase ID: 220062
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(c1ccccc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(c1ccccc1)C)c(=O)o2
• InChI: InChI=1S/C26H29NO5/c1-15-19(13-22(28)27-16(2)17-9-7-6-8-10-17)25(29)31-24-18-11-12-26(3,4)32-20(18)14-21(30-5)23(15)24/h6-10,14,16H,11-13H2,1-5H3,(H,27,28)
• InChIKey: KVBYWCFONLWKIF-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-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1-phenylethyl)acetamide

Database IDs

• PubChem SID: 164275972
• PubChem CID: 17571918

CALCULATED PROPERTIES

• Acid pKa: 14.516686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0266795
• LogD (pH = 7.4): 4.0266795
• Log P: 4.0266795
• Molar Refractivity: 122.0984 cm^3
• Polarizability: 47.30336 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds