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

• ChemBase ID: 214154
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H25NO5/c1-11-12(2)20(24)26-19-14-7-8-21(3,4)27-15(14)9-16(18(11)19)25-10-17(23)22-13-5-6-13/h9,13H,5-8,10H2,1-4H3,(H,22,23)
• InChIKey: HIZCPPBNXYKCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270064
• PubChem CID: 4869553

CALCULATED PROPERTIES

• Acid pKa: 14.666203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7048523
• LogD (pH = 7.4): 2.7048523
• Log P: 2.7048523
• Molar Refractivity: 100.0964 cm^3
• Polarizability: 38.848568 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