3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 357547
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)noc2c1CCCC2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1noc2c1CCCC2
• InChI: InChI=1S/C17H18N4O/c1-2-6-12(7-3-1)10-11-15-18-17(20-19-15)16-13-8-4-5-9-14(13)22-21-16/h1-3,6-7H,4-5,8-11H2,(H,18,19,20)
• InChIKey: PDWDVBHHQVCICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.067146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3757877
• LogD (pH = 7.4): 4.294905
• Log P: 4.3769345
• Molar Refractivity: 96.5521 cm^3
• Polarizability: 32.125248 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -4.35
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4