2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]phenoxymethyl}pyridine

• ChemBase ID: 737275
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(n(ccn1)C(C)C)c1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CC(n1ccnc1c1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C18H19N3O/c1-14(2)21-12-11-20-18(21)15-6-8-17(9-7-15)22-13-16-5-3-4-10-19-16/h3-12,14H,13H2,1-2H3
• InChIKey: WBKDDKGHEBFLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]phenoxymethyl}pyridine
• IUPAC Traditional name: 2-[4-(1-isopropylimidazol-2-yl)phenoxymethyl]pyridine
• Synonyms: 2-{[4-(1-isopropyl-1H-imidazol-2-yl)phenoxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.681502
• LogD (pH = 7.4): 3.2836397
• Log P: 3.3072064
• Molar Refractivity: 96.5752 cm^3
• Polarizability: 34.080116 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -2.35
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5