2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(4-acetamidophenyl)acetamide

• ChemBase ID: 217648
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: O1c2c(cc(CC(=O)Nc3ccc(NC(=O)C)cc3)cc2)CCC1(C)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)CCC(O2)(C)C)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H24N2O3/c1-14(24)22-17-5-7-18(8-6-17)23-20(25)13-15-4-9-19-16(12-15)10-11-21(2,3)26-19/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: FYGQGSAWLSHHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(4-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-N-(4-acetamidophenyl)acetamide

Database IDs

• PubChem SID: 164273558
• PubChem CID: 16407647

CALCULATED PROPERTIES

• Acid pKa: 13.964291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.306944
• LogD (pH = 7.4): 3.306944
• Log P: 3.306944
• Molar Refractivity: 103.9367 cm^3
• Polarizability: 38.75413 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds