(2E)-3-(2-methoxyphenyl)-N-(quinolin-5-yl)prop-2-enamide

• ChemBase ID: 222487
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: c1(NC(=O)/C=C/c2c(OC)cccc2)c2c(nccc2)ccc1
• Canonical SMILES: COc1ccccc1/C=C/C(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C19H16N2O2/c1-23-18-10-3-2-6-14(18)11-12-19(22)21-17-9-4-8-16-15(17)7-5-13-20-16/h2-13H,1H3,(H,21,22)/b12-11+
• InChIKey: DVJPJUKDRYHXHS-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxyphenyl)-N-(quinolin-5-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-methoxyphenyl)-N-(quinolin-5-yl)prop-2-enamide

Database IDs

• PubChem SID: 164278397
• PubChem CID: 26242328

CALCULATED PROPERTIES

• Acid pKa: 13.68768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5472288
• LogD (pH = 7.4): 3.5700715
• Log P: 3.5703716
• Molar Refractivity: 91.7217 cm^3
• Polarizability: 35.653816 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds