2-methyl-5-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 728463
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc(no2)c2ccccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-22-19(25)11-16(13-20-22)24-9-7-23(8-10-24)14-17-12-18(21-26-17)15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: BUNGHXMFLBGQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}pyridazin-3-one
• Synonyms: 2-methyl-5-{4-[(3-phenylisoxazol-5-yl)methyl]piperazin-1-yl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40560293
• LogD (pH = 7.4): 1.189375
• Log P: 1.4915413
• Molar Refractivity: 101.2982 cm^3
• Polarizability: 38.572784 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.59
• LOG S: -2.27
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4