7-chloro-2-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline

• ChemBase ID: 720688
• Molecular Formular: C23H24ClFN4O
• Molecular Mass: 426.9142632
• Monoisotopic Mass: 426.16226731
• SMILES: c1(c2c(nc(n1)CN1C(c3ccc(cc3)F)CCC1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc2cc(Cl)ccc2c(n1)N1CCOCC1
• InChI: InChI=1S/C23H24ClFN4O/c24-17-5-8-19-20(14-17)26-22(27-23(19)28-10-12-30-13-11-28)15-29-9-1-2-21(29)16-3-6-18(25)7-4-16/h3-8,14,21H,1-2,9-13,15H2
• InChIKey: BPIORTLFJBFVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline
• IUPAC Traditional name: 7-chloro-2-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline
• Synonyms: 7-chloro-2-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-4-(4-morpholinyl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4583488
• LogD (pH = 7.4): 5.215104
• Log P: 5.2420406
• Molar Refractivity: 117.5155 cm^3
• Polarizability: 45.62793 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.74
• LOG S: -4.42
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4