N-[2-(6,7-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

• ChemBase ID: 216327
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c1(c(NC(=O)C(C)C)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: O=c1oc2cc(C)c(cc2c(c1)c1oc2c(c1NC(=O)C(C)C)cccc2)C
• InChI: InChI=1S/C23H21NO4/c1-12(2)23(26)24-21-15-7-5-6-8-18(15)28-22(21)17-11-20(25)27-19-10-14(4)13(3)9-16(17)19/h5-12H,1-4H3,(H,24,26)
• InChIKey: SJMXOKDFQWHPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,7-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

Database IDs

• PubChem SID: 164272237
• PubChem CID: 8016023

CALCULATED PROPERTIES

• Acid pKa: 11.461726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8037577
• LogD (pH = 7.4): 4.8037224
• Log P: 4.803758
• Molar Refractivity: 117.9667 cm^3
• Polarizability: 41.75756 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds