[(8-chloroquinolin-2-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 616645
• Molecular Formular: C18H23ClN2O
• Molecular Mass: 318.84102
• Monoisotopic Mass: 318.14989105
• SMILES: n1c2c(Cl)cccc2ccc1CN(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(n1)c(Cl)ccc2)CCC1CCCCO1
• InChI: InChI=1S/C18H23ClN2O/c1-21(11-10-16-6-2-3-12-22-16)13-15-9-8-14-5-4-7-17(19)18(14)20-15/h4-5,7-9,16H,2-3,6,10-13H2,1H3
• InChIKey: MZNDLRKVZFNVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-chloroquinolin-2-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: [(8-chloroquinolin-2-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: N-[(8-chloroquinolin-2-yl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1484566
• LogD (pH = 7.4): 2.9187298
• Log P: 3.6809313
• Molar Refractivity: 90.5257 cm^3
• Polarizability: 36.9092 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -3.1
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5