5-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole

• ChemBase ID: 852346
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H20N6O2/c1-17(2)11-12(7-10-24-17)15-18-8-9-23(15)13-3-5-14(6-4-13)25-16-19-21-22-20-16/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: LCASGQFWUBWAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]phenoxy}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6589711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.037504397
• LogD (pH = 7.4): 0.7390786
• Log P: -0.18567176
• Molar Refractivity: 104.2295 cm^3
• Polarizability: 35.601818 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -3.82
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4