2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 475146
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H19ClN4O2/c1-13-6-7-14(21)12-17(13)24-8-10-25(11-9-24)20(27)18-22-16-5-3-2-4-15(16)19(26)23-18/h2-7,12H,8-11H2,1H3,(H,22,23,26)
• InChIKey: QQTDZIPCMYOYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• Synonyms: 2-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7616086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2269647
• LogD (pH = 7.4): 3.0933454
• Log P: 3.22915
• Molar Refractivity: 107.195 cm^3
• Polarizability: 39.055134 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -5.36
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2