N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 349763
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1ccccc1OCC
• InChI: InChI=1S/C21H21N3O3/c1-3-13-24(14-15-9-5-8-12-18(15)27-4-2)21(26)19-22-17-11-7-6-10-16(17)20(25)23-19/h3,5-12H,1,4,13-14H2,2H3,(H,22,23,25)
• InChIKey: UHBHUNQBYMENTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3H-quinazoline-2-carboxamide
• Synonyms: N-allyl-N-(2-ethoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7526464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0261555
• LogD (pH = 7.4): 2.8901918
• Log P: 3.0283039
• Molar Refractivity: 105.7875 cm^3
• Polarizability: 39.10452 Å^3
• Polar Surface Area: 71.0 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: 2.54
• LOG S: -4.02
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7