2-{4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 670603
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O3/c1-14-5-4-6-15(11-14)12-24-9-10-25(13-18(24)26)21(28)19-22-17-8-3-2-7-16(17)20(27)23-19/h2-8,11H,9-10,12-13H2,1H3,(H,22,23,27)
• InChIKey: BRQVEJBERQYDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3H-quinazolin-4-one
• Synonyms: 2-{[4-(3-methylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.751411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5560566
• LogD (pH = 7.4): 1.4197782
• Log P: 1.5582066
• Molar Refractivity: 106.1854 cm^3
• Polarizability: 39.09212 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.42
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3