5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 680092
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)cc2c(non2)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C19H18N4O4/c1-26-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19(25)14-5-6-16-17(12-14)21-27-20-16/h2-6,11-12H,7-10H2,1H3
• InChIKey: XCXCWQDIFSNEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3917779
• LogD (pH = 7.4): 1.391778
• Log P: 1.391778
• Molar Refractivity: 98.4616 cm^3
• Polarizability: 37.418888 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.48
• LOG S: -2.28
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 3