5-fluoro-3-(oxan-2-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 564730
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: n1(c(=O)c2c(nc1)cccc2F)CC1OCCCC1
• Canonical SMILES: Fc1cccc2c1c(=O)n(cn2)CC1CCCCO1
• InChI: InChI=1S/C14H15FN2O2/c15-11-5-3-6-12-13(11)14(18)17(9-16-12)8-10-4-1-2-7-19-10/h3,5-6,9-10H,1-2,4,7-8H2
• InChIKey: OIBTVTQKMSFMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(oxan-2-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-fluoro-3-(oxan-2-ylmethyl)quinazolin-4-one
• Synonyms: 5-fluoro-3-(tetrahydro-2H-pyran-2-ylmethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9541799
• LogD (pH = 7.4): 1.9542762
• Log P: 1.9542775
• Molar Refractivity: 70.8682 cm^3
• Polarizability: 25.713806 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.46
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2