3-(2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 774469
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCN(CC1)CCn1cncn1)cccc2
• InChI: InChI=1S/C17H22N6O2/c24-17-23(15-3-1-2-4-16(15)25-17)12-10-21-7-5-20(6-8-21)9-11-22-14-18-13-19-22/h1-4,13-14H,5-12H2
• InChIKey: PENYBRKVHRMBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.607762
• LogD (pH = 7.4): 0.1066807
• Log P: 0.60451806
• Molar Refractivity: 105.6158 cm^3
• Polarizability: 35.82349 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.1
• LOG S: -1.91
• Polar Surface Area: 72.33 Å^2
• Rotatable Bonds: 6