{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}[1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase ID: 335886
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: c1(cc(no1)CNC(Cn1cncc1)C)c1c(Cl)cccc1
• Canonical SMILES: CC(Cn1cncc1)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O/c1-12(10-21-7-6-18-11-21)19-9-13-8-16(22-20-13)14-4-2-3-5-15(14)17/h2-8,11-12,19H,9-10H2,1H3
• InChIKey: IRTKYVQRZGOXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}[1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}[1-(imidazol-1-yl)propan-2-yl]amine
• Synonyms: N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-1-(1H-imidazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10223664
• LogD (pH = 7.4): 1.8753248
• Log P: 2.472385
• Molar Refractivity: 86.4036 cm^3
• Polarizability: 34.36058 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.29
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 6