3-methyl-4-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 413190
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1(c(ncc1)C1COCC1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccnc1C1COCC1
• InChI: InChI=1S/C14H17N3O/c1-11-8-15-4-2-12(11)9-17-6-5-16-14(17)13-3-7-18-10-13/h2,4-6,8,13H,3,7,9-10H2,1H3
• InChIKey: TWTBHONUHCBVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-methyl-4-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 3-methyl-4-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.03553889
• LogD (pH = 7.4): 1.2558944
• Log P: 1.3540833
• Molar Refractivity: 69.8428 cm^3
• Polarizability: 26.610651 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: 0.39
• LOG S: -0.01
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3