2-benzyl-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 518305
• Molecular Formular: C25H24N4O4S
• Molecular Mass: 476.54746
• Monoisotopic Mass: 476.15182627
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)Cc1ccccc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C25H24N4O4S/c1-16-20(29-25(33-16)18-9-6-10-19(12-18)27-22(30)14-32-2)13-26-24(31)21-15-34-23(28-21)11-17-7-4-3-5-8-17/h3-10,12,15H,11,13-14H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: RCIWSIVDZLXIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.721528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.085361
• LogD (pH = 7.4): 3.0853646
• Log P: 3.0853667
• Molar Refractivity: 140.3996 cm^3
• Polarizability: 49.19694 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -6.88
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 8