[(8-chloroquinolin-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 830923
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: n1c2c(Cl)cccc2ccc1CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1ccc2c(n1)c(Cl)ccc2)CC1COCCO1
• InChI: InChI=1S/C16H19ClN2O2/c1-19(10-14-11-20-7-8-21-14)9-13-6-5-12-3-2-4-15(17)16(12)18-13/h2-6,14H,7-11H2,1H3
• InChIKey: OXJNDACODLFSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-chloroquinolin-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(8-chloroquinolin-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-(8-chloroquinolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82794195
• LogD (pH = 7.4): 2.330629
• Log P: 2.552105
• Molar Refractivity: 82.5928 cm^3
• Polarizability: 33.897682 Å^3
• Polar Surface Area: 34.59 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: 1.85
• LOG S: -2.01
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4