{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 724040
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-11-14(9-21(2)10-15-18-6-7-19-15)20-16(22-11)12-4-3-5-13(17)8-12/h3-8H,9-10H2,1-2H3,(H,18,19)
• InChIKey: YDPURCXYWGBXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7188358
• LogD (pH = 7.4): 2.4152665
• Log P: 2.4455516
• Molar Refractivity: 96.7384 cm^3
• Polarizability: 33.668907 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.15
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5