2-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 755520
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(c(ncc1)C1COCC1)Cc1ncccc1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C13H15N3O/c1-2-5-14-12(3-1)9-16-7-6-15-13(16)11-4-8-17-10-11/h1-3,5-7,11H,4,8-10H2
• InChIKey: ZCAAJPNXZIINCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 2-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.054662954
• LogD (pH = 7.4): 0.84031165
• Log P: 0.92213374
• Molar Refractivity: 64.2794 cm^3
• Polarizability: 24.84886 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.07
• LOG S: 0.49
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3