3-{2-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 834240
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N1CCOCC1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N5O4/c25-17(13-24-14-20-16-4-2-1-3-15(16)18(24)26)21-5-7-22(8-6-21)19(27)23-9-11-28-12-10-23/h1-4,14H,5-13H2
• InChIKey: YLZPXFMVNCNANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-oxoethyl}quinazolin-4-one
• Synonyms: 3-{2-[4-(4-morpholinylcarbonyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.213665
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9650085
• LogD (pH = 7.4): -0.96388364
• Log P: -0.9638693
• Molar Refractivity: 103.3622 cm^3
• Polarizability: 38.125355 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.44
• LOG S: -2.94
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2