5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 731247
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2cc3c(non3)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H20N4O3/c1-25-18-5-3-2-4-15(18)19(24)23-10-8-22(9-11-23)13-14-6-7-16-17(12-14)21-26-20-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: KOKZNEHDKZBLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1611081
• LogD (pH = 7.4): 2.001043
• Log P: 2.0351825
• Molar Refractivity: 98.1325 cm^3
• Polarizability: 37.918446 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -3.17
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4