3-{[(6-chloroquinolin-2-yl)methyl](methyl)amino}propane-1,2-diol

• ChemBase ID: 366177
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1ccc2c(n1)ccc(c2)Cl)C)O
• InChI: InChI=1S/C14H17ClN2O2/c1-17(8-13(19)9-18)7-12-4-2-10-6-11(15)3-5-14(10)16-12/h2-6,13,18-19H,7-9H2,1H3
• InChIKey: XTZRZGUIKZCUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-chloroquinolin-2-yl)methyl](methyl)amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[(6-chloroquinolin-2-yl)methyl](methyl)amino}propane-1,2-diol
• Synonyms: 3-[[(6-chloroquinolin-2-yl)methyl](methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3368155
• LogD (pH = 7.4): 1.1944474
• Log P: 1.4373769
• Molar Refractivity: 75.0594 cm^3
• Polarizability: 30.770134 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -1.5
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5