4-(2,1,3-benzoxadiazole-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase ID: 865732
• Molecular Formular: C18H15ClN4O3
• Molecular Mass: 370.7897
• Monoisotopic Mass: 370.08326804
• SMILES: N1(C(=O)c2cc3c(non3)cc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C18H15ClN4O3/c1-11-9-23(14-4-2-3-13(19)8-14)17(24)10-22(11)18(25)12-5-6-15-16(7-12)21-26-20-15/h2-8,11H,9-10H2,1H3
• InChIKey: UVWGROJFKMVVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazole-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazole-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• Synonyms: 4-(2,1,3-benzoxadiazol-5-ylcarbonyl)-1-(3-chlorophenyl)-5-methyl-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.48
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 1.85

JChem

• Molar Refractivity: 95.739 cm^3
• Polarizability: 36.98474 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.276966
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.246707
• LogD (pH = 7.4): 2.246707
• Log P: 2.246707