2-(5-{[methyl(oxan-4-yl)amino]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 513522
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(oc(cc1)CN(C1CCOCC1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(C1CCOCC1)C
• InChI: InChI=1S/C18H20N2O2/c1-20(15-8-10-21-11-9-15)13-16-6-7-18(22-16)17-5-3-2-4-14(17)12-19/h2-7,15H,8-11,13H2,1H3
• InChIKey: DNNHARIUEKGYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[methyl(oxan-4-yl)amino]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[methyl(oxan-4-yl)amino]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95266163
• LogD (pH = 7.4): 0.49974337
• Log P: 2.359398
• Molar Refractivity: 86.2024 cm^3
• Polarizability: 34.37696 Å^3
• Polar Surface Area: 49.4 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: 2.47
• LOG S: -2.73
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 4