4-(7-chloroquinolin-4-yl)-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol

• ChemBase ID: 434408
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c1(CN(C(c2nocc2)C)C)cc(c2c3c(cc(cc3)Cl)ncc2)ccc1O
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc(ccc1O)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-14(20-8-10-28-25-20)26(2)13-16-11-15(3-6-22(16)27)18-7-9-24-21-12-17(23)4-5-19(18)21/h3-12,14,27H,13H2,1-2H3
• InChIKey: DVCCOEDGGVMGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloroquinolin-4-yl)-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 4-(7-chloroquinolin-4-yl)-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol
• Synonyms: 4-(7-chloro-4-quinolinyl)-2-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.61432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7524755
• LogD (pH = 7.4): 4.347107
• Log P: 4.4928956
• Molar Refractivity: 110.4702 cm^3
• Polarizability: 44.84166 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -4.49
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5