benzyl({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine

• ChemBase ID: 511458
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ccccc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C20H21ClN2O/c1-3-23(13-16-8-5-4-6-9-16)14-19-15(2)24-20(22-19)17-10-7-11-18(21)12-17/h4-12H,3,13-14H2,1-2H3
• InChIKey: SVBFVSJKQAQWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7055032
• LogD (pH = 7.4): 4.3987164
• Log P: 4.8476634
• Molar Refractivity: 109.2052 cm^3
• Polarizability: 38.707214 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.0
• LOG S: -4.4
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5