1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 780520
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C17H20N6O2/c24-16(6-3-7-23-13-18-12-19-23)21-8-10-22(11-9-21)17-20-14-4-1-2-5-15(14)25-17/h1-2,4-5,12-13H,3,6-11H2
• InChIKey: IFHRQSSDLHLQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-1-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1275139
• LogD (pH = 7.4): 1.1277592
• Log P: 1.1277624
• Molar Refractivity: 103.9771 cm^3
• Polarizability: 35.704464 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.4
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5