2-[(3-chlorophenyl)methyl]-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 455323
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: n1c(oc2c1ccc(C(=O)NC(CCCC(O)(C)C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CCCC(O)(C)C
• InChI: InChI=1S/C23H27ClN2O3/c1-15(6-5-11-23(2,3)28)25-22(27)17-9-10-19-20(14-17)29-21(26-19)13-16-7-4-8-18(24)12-16/h4,7-10,12,14-15,28H,5-6,11,13H2,1-3H3,(H,25,27)
• InChIKey: ATVGOSURZIYFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.401144
• LogD (pH = 7.4): 4.401147
• Log P: 4.401147
• Molar Refractivity: 114.5447 cm^3
• Polarizability: 45.225147 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.39
• LOG S: -5.51
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 8