2-[(3-chlorophenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 409751
• Molecular Formular: C21H18ClN3O3
• Molecular Mass: 395.83892
• Monoisotopic Mass: 395.10366913
• SMILES: n1c(oc2c1ccc(C(=O)NCc1onc(c1)CC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c1-2-16-11-17(28-25-16)12-23-21(26)14-6-7-18-19(10-14)27-20(24-18)9-13-4-3-5-15(22)8-13/h3-8,10-11H,2,9,12H2,1H3,(H,23,26)
• InChIKey: PQNMCQAOGQGZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[(3-ethyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7965508
• LogD (pH = 7.4): 3.7965565
• Log P: 3.7965567
• Molar Refractivity: 105.8161 cm^3
• Polarizability: 40.907333 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -6.59
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5