{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 367435
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c1(nc(c(o1)C)CN(CCn1nccc1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccccc1Cl)CCn1cccn1
• InChI: InChI=1S/C18H21ClN4O/c1-3-22(11-12-23-10-6-9-20-23)13-17-14(2)24-18(21-17)15-7-4-5-8-16(15)19/h4-10H,3,11-13H2,1-2H3
• InChIKey: RTIPEOSZXYQREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4252732
• LogD (pH = 7.4): 3.0345557
• Log P: 3.352771
• Molar Refractivity: 117.585 cm^3
• Polarizability: 37.283062 Å^3
• Polar Surface Area: 47.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -3.58
• Polar Surface Area: 47.09 Å^2