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

• ChemBase ID: 220174
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(C)C)c(=O)o2
• InChI: InChI=1S/C21H27NO5/c1-11(2)22-17(23)9-14-12(3)18-16(25-6)10-15-13(19(18)26-20(14)24)7-8-21(4,5)27-15/h10-11H,7-9H2,1-6H3,(H,22,23)
• InChIKey: SIAOBOFCVOQCCL-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-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276084
• PubChem CID: 17572008

CALCULATED PROPERTIES

• Acid pKa: 14.575818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6590142
• LogD (pH = 7.4): 2.6590145
• Log P: 2.6590145
• Molar Refractivity: 102.2344 cm^3
• Polarizability: 39.569954 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds