3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 525149
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H16N4O3/c1-17-6-7-18(8-13(17)20)14(21)9-19-10-16-12-5-3-2-4-11(12)15(19)22/h2-5,10H,6-9H2,1H3
• InChIKey: PWGJEUOAXNQTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
• Synonyms: 3-[2-(4-methyl-3-oxo-1-piperazinyl)-2-oxoethyl]-4(3H)-quinazolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: 0.71
• Polar Surface Area: 75.51 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.135323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9874607
• LogD (pH = 7.4): -0.9863358
• Log P: -0.98632145
• Molar Refractivity: 81.2275 cm^3
• Polarizability: 29.630663 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2