4-(5-fluoro-2-methylphenyl)-2-methylquinazoline

• ChemBase ID: 333855
• Molecular Formular: C16H13FN2
• Molecular Mass: 252.2862232
• Monoisotopic Mass: 252.10627665
• SMILES: c1(c2c(ccc(c2)F)C)nc(nc2c1cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)c1nc(C)nc2c1cccc2)C
• InChI: InChI=1S/C16H13FN2/c1-10-7-8-12(17)9-14(10)16-13-5-3-4-6-15(13)18-11(2)19-16/h3-9H,1-2H3
• InChIKey: ROZWWQDHXJTLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-2-methylphenyl)-2-methylquinazoline
• IUPAC Traditional name: 4-(5-fluoro-2-methylphenyl)-2-methylquinazoline
• Synonyms: 4-(5-fluoro-2-methylphenyl)-2-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6330633
• LogD (pH = 7.4): 4.6335444
• Log P: 4.6335506
• Molar Refractivity: 73.4467 cm^3
• Polarizability: 30.251165 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.49
• LOG S: -4.02
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1