N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}oxan-4-amine

• ChemBase ID: 748530
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(c(CNC2CCOCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC1CCOCC1
• InChI: InChI=1S/C18H22N2O2/c1-14-5-2-3-7-17(14)22-18-15(6-4-10-19-18)13-20-16-8-11-21-12-9-16/h2-7,10,16,20H,8-9,11-13H2,1H3
• InChIKey: FCCKDFIKAJQZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}oxan-4-amine
• Synonyms: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18174191
• LogD (pH = 7.4): 1.2442225
• Log P: 2.8832743
• Molar Refractivity: 87.2201 cm^3
• Polarizability: 34.06737 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.03
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5