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

• ChemBase ID: 220083
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC1CC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC1CC1)c(=O)o2
• InChI: InChI=1S/C21H25NO5/c1-11-14(9-17(23)22-12-5-6-12)20(24)26-19-13-7-8-21(2,3)27-15(13)10-16(25-4)18(11)19/h10,12H,5-9H2,1-4H3,(H,22,23)
• InChIKey: NQGVMTFYBKYQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275993
• PubChem CID: 17571936

CALCULATED PROPERTIES

• Acid pKa: 14.52412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3511958
• LogD (pH = 7.4): 2.3511958
• Log P: 2.3511958
• Molar Refractivity: 100.2782 cm^3
• Polarizability: 38.848984 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