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

• ChemBase ID: 213935
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C21H27NO5/c1-6-13(3)22-17(23)11-25-16-10-15-14(7-8-21(4,5)27-15)20-19(16)12(2)9-18(24)26-20/h9-10,13H,6-8,11H2,1-5H3,(H,22,23)
• InChIKey: PXXCRIGBQZFKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269845
• PubChem CID: 4869161

CALCULATED PROPERTIES

• Acid pKa: 14.761534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1396427
• LogD (pH = 7.4): 3.1396427
• Log P: 3.1396427
• Molar Refractivity: 102.2195 cm^3
• Polarizability: 39.56979 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