2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase ID: 715901
• Molecular Formular: C25H22ClFN4O
• Molecular Mass: 448.9197832
• Monoisotopic Mass: 448.14661724
• SMILES: n1c(c2c(nc1CNC(=O)c1c(F)cccc1Cl)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H22ClFN4O/c26-19-12-6-13-20(27)23(19)25(32)29-16-22-30-21-14-5-4-11-18(21)24(31-22)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14H,7,10,15-16H2,(H,29,32)(H,28,30,31)
• InChIKey: FHOPYBYJBSHLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC Traditional name: 2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• Synonyms: 2-chloro-6-fluoro-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.943354
• LogD (pH = 7.4): 5.954557
• Log P: 5.9547153
• Molar Refractivity: 126.396 cm^3
• Polarizability: 48.0273 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.93
• LOG S: -7.96
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8