3-(1,3-benzoxazol-2-ylmethyl)-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 687867
• Molecular Formular: C16H10FN3O2
• Molecular Mass: 295.2679032
• Monoisotopic Mass: 295.0757048
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)F)Cc1nc2c(o1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)ncn(c2=O)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H10FN3O2/c17-10-5-6-11-13(7-10)18-9-20(16(11)21)8-15-19-12-3-1-2-4-14(12)22-15/h1-7,9H,8H2
• InChIKey: VYPHBVLVVLUPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-ylmethyl)-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-ylmethyl)-7-fluoroquinazolin-4-one
• Synonyms: 3-(1,3-benzoxazol-2-ylmethyl)-7-fluoroquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2353535
• LogD (pH = 7.4): 2.2353787
• Log P: 2.235379
• Molar Refractivity: 78.6172 cm^3
• Polarizability: 29.58468 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -2.84
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 2