N-methyl-2-[4-oxo-8-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]acetamide

• ChemBase ID: 533104
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: n1(c(=O)c2c(nc1)c(C(F)(F)F)ccc2)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1cnc2c(c1=O)cccc2C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c1-16-9(19)5-18-6-17-10-7(11(18)20)3-2-4-8(10)12(13,14)15/h2-4,6H,5H2,1H3,(H,16,19)
• InChIKey: CIFKQHQNUBOGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[4-oxo-8-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]acetamide
• Synonyms: N-methyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3(4H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7209735
• LogD (pH = 7.4): 0.72098243
• Log P: 0.7209831
• Molar Refractivity: 66.5733 cm^3
• Polarizability: 23.069252 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -1.96
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2