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

• ChemBase ID: 214581
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H25NO5/c1-25(2)11-10-17-19(31-25)13-20(29-14-21(27)26-16-8-9-16)23-18(12-22(28)30-24(17)23)15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,26,27)
• InChIKey: HQKLVEKPRIFOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270491
• PubChem CID: 4967865

CALCULATED PROPERTIES

• Acid pKa: 14.613002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.443106
• LogD (pH = 7.4): 3.4431057
• Log P: 3.443106
• Molar Refractivity: 125.01 cm^3
• Polarizability: 44.73138 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