3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase ID: 393760
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-6-7-17(22-21-13)20-18(24)15-5-3-4-14(10-15)11-23(2)12-16-8-9-19-25-16/h3-10H,11-12H2,1-2H3,(H,20,22,24)
• InChIKey: BWPGAXVCOUBYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC Traditional name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• Synonyms: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.146353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13278401
• LogD (pH = 7.4): 1.4252722
• Log P: 1.5439323
• Molar Refractivity: 98.6777 cm^3
• Polarizability: 35.550266 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -2.24
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6