4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 384906
• Molecular Formular: C19H17FN4O2
• Molecular Mass: 352.3622832
• Monoisotopic Mass: 352.13355402
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)cc(cc3)F)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-17-5-3-2-4-16(17)24-10-13(9-18(24)25)23-19-14-7-6-12(20)8-15(14)21-11-22-19/h2-8,11,13H,9-10H2,1H3,(H,21,22,23)
• InChIKey: FNKMZMJSZWLWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.967407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3466237
• LogD (pH = 7.4): 2.3785124
• Log P: 2.378935
• Molar Refractivity: 95.8658 cm^3
• Polarizability: 36.788708 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.85
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4