6,7-difluoro-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 694702
• Molecular Formular: C17H12F2N4O2
• Molecular Mass: 342.2995864
• Monoisotopic Mass: 342.09283208
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)F)F)Cc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(c(c2)F)F
• InChI: InChI=1S/C17H12F2N4O2/c1-25-9-2-3-13-15(4-9)22-16(21-13)7-23-8-20-14-6-12(19)11(18)5-10(14)17(23)24/h2-6,8H,7H2,1H3,(H,21,22)
• InChIKey: IFJPVCYCZXFLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-difluoro-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]quinazolin-4-one
• Synonyms: 6,7-difluoro-3-[(5-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.791648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2623533
• LogD (pH = 7.4): 2.111672
• Log P: 2.1600482
• Molar Refractivity: 87.5422 cm^3
• Polarizability: 32.638733 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.64
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3