N-[2-(1H-imidazol-4-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 217820
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H21N3O4/c1-12-15-4-3-14(25-2)9-17(15)26-19(24)16(12)5-6-18(23)21-8-7-13-10-20-11-22-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: RBRQZMXOXXRSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164273730
• PubChem CID: 16407813

CALCULATED PROPERTIES

• Acid pKa: 13.097196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44164968
• LogD (pH = 7.4): 1.1787233
• Log P: 1.2307502
• Molar Refractivity: 95.9818 cm^3
• Polarizability: 36.90375 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds