N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase ID: 736001
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(cc(o1)CN(C(=O)CCc1n[nH]c(=O)cc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H18N4O3/c1-22(18(24)10-8-14-7-9-17(23)20-19-14)12-15-11-16(21-25-15)13-5-3-2-4-6-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,23)
• InChIKey: BLDKTNHISIXXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• Synonyms: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2104657
• LogD (pH = 7.4): 1.2101665
• Log P: 1.21047
• Molar Refractivity: 93.6426 cm^3
• Polarizability: 36.00955 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.82
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6