7-fluoro-3-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 571273
• Molecular Formular: C17H12FN3O3
• Molecular Mass: 325.2938832
• Monoisotopic Mass: 325.08626948
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)F)C1C(=O)Nc2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2n1cnc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C17H12FN3O3/c1-24-10-3-5-11-14(7-10)20-16(22)15(11)21-8-19-13-6-9(18)2-4-12(13)17(21)23/h2-8,15H,1H3,(H,20,22)
• InChIKey: WBHIWPQXZLCKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-fluoro-3-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)quinazolin-4-one
• Synonyms: 7-fluoro-3-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.287927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8088932
• LogD (pH = 7.4): 1.8089117
• Log P: 1.8089173
• Molar Refractivity: 87.1375 cm^3
• Polarizability: 30.989355 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.9
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 2