2-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 759006
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H22FN5O2/c19-14-1-2-15-16(11-14)20-13-21-18(15)24-5-3-22(4-6-24)12-17(25)23-7-9-26-10-8-23/h1-2,11,13H,3-10,12H2
• InChIKey: QDOBHIAASKIWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethanone
• Synonyms: 7-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.10608435
• LogD (pH = 7.4): 0.9808181
• Log P: 1.0172778
• Molar Refractivity: 96.5838 cm^3
• Polarizability: 37.244217 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -2.49
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3