1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3-[1-(3-methylbutyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 516109
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(NC(=O)NCc2noc(c2)c2cc(OC)ccc2)n(ncc1)CCC(C)C
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)Nc1ccnn1CCC(C)C
• InChI: InChI=1S/C20H25N5O3/c1-14(2)8-10-25-19(7-9-22-25)23-20(26)21-13-16-12-18(28-24-16)15-5-4-6-17(11-15)27-3/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H2,21,23,26)
• InChIKey: MTXOMVUYYOJMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3-[1-(3-methylbutyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
• Synonyms: N-{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}-N'-[1-(3-methylbutyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8091342
• LogD (pH = 7.4): 2.8092003
• Log P: 2.8092015
• Molar Refractivity: 118.0826 cm^3
• Polarizability: 41.3304 Å^3
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -4.54
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 8