1-(2-chloropyridin-3-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase ID: 609443
• Molecular Formular: C14H17ClN4O2
• Molecular Mass: 308.76338
• Monoisotopic Mass: 308.10400348
• SMILES: n1oc(cc1CC(C)C)CNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1cccnc1Cl)C
• InChI: InChI=1S/C14H17ClN4O2/c1-9(2)6-10-7-11(21-19-10)8-17-14(20)18-12-4-3-5-16-13(12)15/h3-5,7,9H,6,8H2,1-2H3,(H2,17,18,20)
• InChIKey: BIWZJFGCJAJZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• Synonyms: N-(2-chloropyridin-3-yl)-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.348692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2801409
• LogD (pH = 7.4): 2.280103
• Log P: 2.2801495
• Molar Refractivity: 82.5037 cm^3
• Polarizability: 30.322407 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.37
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5