{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 463127
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1nocc1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1ccon1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-26(14-19-9-10-28-25-19)13-17-11-16-5-8-20(27-2)12-21(16)24-22(17)15-3-6-18(23)7-4-15/h3-12H,13-14H2,1-2H3
• InChIKey: IHEBABMLGCQFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.66
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 4.21

JChem

• Molar Refractivity: 110.0866 cm^3
• Polarizability: 44.916042 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0812747
• LogD (pH = 7.4): 4.533333
• Log P: 4.7222366