N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase ID: 222245
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC1C2C=CC(C2)C1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCC1CC2CC1C=C2
• InChI: InChI=1S/C21H25NO5/c1-21(2)9-17(24)20-16(23)7-15(8-18(20)27-21)26-11-19(25)22-10-14-6-12-3-4-13(14)5-12/h3-4,7-8,12-14,23H,5-6,9-11H2,1-2H3,(H,22,25)
• InChIKey: YCAGUWDRFBTYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC Traditional name: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164278155
• PubChem CID: 42648980

CALCULATED PROPERTIES

• Acid pKa: 9.876401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5102828
• LogD (pH = 7.4): 2.5088649
• Log P: 2.5103009
• Molar Refractivity: 100.9245 cm^3
• Polarizability: 38.771152 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds