N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]-3-methylbutanamide

• ChemBase ID: 220695
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)CC(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(C)C)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H21NO4/c1-13(2)10-20(23)22-17-12-14(8-9-19(17)25-3)16-11-15-6-4-5-7-18(15)26-21(16)24/h4-9,11-13H,10H2,1-3H3,(H,22,23)
• InChIKey: BLADMDLWMKWBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164276605
• PubChem CID: 5222027

CALCULATED PROPERTIES

• Acid pKa: 12.375298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9636102
• LogD (pH = 7.4): 3.9636056
• Log P: 3.9636102
• Molar Refractivity: 101.1034 cm^3
• Polarizability: 38.276283 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds