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

• ChemBase ID: 220507
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H27NO5/c1-6-9-22-17(23)10-14-12(2)18-16(25-5)11-15-13(19(18)26-20(14)24)7-8-21(3,4)27-15/h11H,6-10H2,1-5H3,(H,22,23)
• InChIKey: ILAZEDRCCJPKQZ-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-propylacetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-propylacetamide

Database IDs

• PubChem SID: 164276417
• PubChem CID: 17572308

CALCULATED PROPERTIES

• Acid pKa: 14.630904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7649617
• LogD (pH = 7.4): 2.7649617
• Log P: 2.7649617
• Molar Refractivity: 102.3396 cm^3
• Polarizability: 39.569954 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