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

• ChemBase ID: 213296
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H21N3O4/c1-13-15-5-4-14(25-2)10-17(15)26-19(24)16(13)11-18(23)21-6-3-8-22-9-7-20-12-22/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,21,23)
• InChIKey: ZXUHBQHGZVPZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269206
• PubChem CID: 4966985

CALCULATED PROPERTIES

• Acid pKa: 14.652346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29574424
• LogD (pH = 7.4): 0.75991505
• Log P: 0.82858044
• Molar Refractivity: 96.4421 cm^3
• Polarizability: 36.904243 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds