2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-1-yl]-1,3-benzoxazole

• ChemBase ID: 544467
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-18(17-13-5-1-3-7-15(13)26-21-17)22-9-11-23(12-10-22)19-20-14-6-2-4-8-16(14)25-19/h2,4,6,8H,1,3,5,7,9-12H2
• InChIKey: WJESJWDQWSCCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-1-yl]-1,3-benzoxazole
• Synonyms: 3-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.007088
• LogD (pH = 7.4): 3.0070913
• Log P: 3.0070913
• Molar Refractivity: 96.2005 cm^3
• Polarizability: 36.519012 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.18
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 2