1-(2-methoxyphenyl)-5-[(2R)-oxolan-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 322878
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(c(nc(n1)CCc1ccccc1)[C@@H]1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1[C@H]1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-25-18-11-6-5-10-17(18)24-21(19-12-7-15-26-19)22-20(23-24)14-13-16-8-3-2-4-9-16/h2-6,8-11,19H,7,12-15H2,1H3/t19-/m1/s1
• InChIKey: ZIDRGWOVKUOSIT-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-[(2R)-oxolan-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-[(2R)-oxolan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 1-(2-methoxyphenyl)-3-(2-phenylethyl)-5-[(2R)-tetrahydrofuran-2-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3952174
• LogD (pH = 7.4): 4.395223
• Log P: 4.395223
• Molar Refractivity: 102.1847 cm^3
• Polarizability: 39.496895 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.62
• LOG S: -4.84
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6