[(8-chloroquinolin-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 702956
• Molecular Formular: C16H16ClN3O
• Molecular Mass: 301.77074
• Monoisotopic Mass: 301.09818983
• SMILES: n1c2c(Cl)cccc2ccc1CN(C(c1nocc1)C)C
• Canonical SMILES: CC(c1ccon1)N(Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN3O/c1-11(15-8-9-21-19-15)20(2)10-13-7-6-12-4-3-5-14(17)16(12)18-13/h3-9,11H,10H2,1-2H3
• InChIKey: ZFGUTBFYNNXSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-chloroquinolin-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: [(8-chloroquinolin-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: N-[(8-chloroquinolin-2-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9097142
• LogD (pH = 7.4): 3.481657
• Log P: 3.4970684
• Molar Refractivity: 82.8309 cm^3
• Polarizability: 33.29227 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.25
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4