N-(2-hydroxyethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 590096
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)Cn1cnc2c(c1=O)cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-14-13-23(12-6-9-17-7-2-1-3-8-17)20(26)15-24-16-22-19-11-5-4-10-18(19)21(24)27/h1-11,16,25H,12-15H2/b9-6+
• InChIKey: OWQWIZIRWBCIEN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-(4-oxoquinazolin-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: N-(2-hydroxyethyl)-2-(4-oxo-3(4H)-quinazolinyl)-N-[(2E)-3-phenyl-2-propen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7099582
• LogD (pH = 7.4): 1.711083
• Log P: 1.7110975
• Molar Refractivity: 106.7198 cm^3
• Polarizability: 39.125748 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.62
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7