2-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 682116
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1)COc1ccccc1
• InChI: InChI=1S/C21H20N4O4/c26-18(14-29-15-6-2-1-3-7-15)24-10-12-25(13-11-24)21(28)19-22-17-9-5-4-8-16(17)20(27)23-19/h1-9H,10-14H2,(H,22,23,27)
• InChIKey: GFUFJZLYBSZOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• Synonyms: 2-{[4-(phenoxyacetyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.761605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9622573
• LogD (pH = 7.4): 0.8285572
• Log P: 0.96436167
• Molar Refractivity: 107.0838 cm^3
• Polarizability: 39.872646 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.93
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4