(2E)-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-phenylprop-2-enamide

• ChemBase ID: 224513
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-15-22-18-10-6-5-9-17(18)20(25)23(15)14-13-21-19(24)12-11-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,21,24)/b12-11+
• InChIKey: NJOGZGYNMKDUBD-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164280423
• PubChem CID: 52905017

CALCULATED PROPERTIES

• Acid pKa: 15.377613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3751113
• LogD (pH = 7.4): 2.3783696
• Log P: 2.3784113
• Molar Refractivity: 100.0964 cm^3
• Polarizability: 36.66169 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds