N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}quinolin-4-amine

• ChemBase ID: 846184
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: n1c(cc(o1)CN(c1c2c(nc(c1)C)cccc2)C)c1cnccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H18N4O/c1-14-10-20(17-7-3-4-8-18(17)22-14)24(2)13-16-11-19(23-25-16)15-6-5-9-21-12-15/h3-12H,13H2,1-2H3
• InChIKey: SHFHUZOTEJXPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}quinolin-4-amine
• IUPAC Traditional name: N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}quinolin-4-amine
• Synonyms: N,2-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-4-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3892264
• LogD (pH = 7.4): 2.011416
• Log P: 3.1947374
• Molar Refractivity: 97.5388 cm^3
• Polarizability: 39.21943 Å^3
• Polar Surface Area: 55.05 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: 3.22
• LOG S: -4.36
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4