(2E)-3-(3,4-dimethoxyphenyl)-N-(quinolin-5-yl)prop-2-enamide

• ChemBase ID: 222309
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(NC(=O)/C=C/c2cc(c(cc2)OC)OC)c2c(nccc2)ccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2cccc3c2cccn3)ccc1OC
• InChI: InChI=1S/C20H18N2O3/c1-24-18-10-8-14(13-19(18)25-2)9-11-20(23)22-17-7-3-6-16-15(17)5-4-12-21-16/h3-13H,1-2H3,(H,22,23)/b11-9+
• InChIKey: VSGCQKSHPVSMRS-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-(quinolin-5-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-(quinolin-5-yl)prop-2-enamide

Database IDs

• PubChem SID: 164278219
• PubChem CID: 26888579

CALCULATED PROPERTIES

• Acid pKa: 13.690513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.389557
• LogD (pH = 7.4): 3.4124002
• Log P: 3.4127002
• Molar Refractivity: 98.1849 cm^3
• Polarizability: 38.143223 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds