N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methoxyacetamide

• ChemBase ID: 391936
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: n1c(oc(c1CNC(=O)CC1CCCCC1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC1CCCCC1
• InChI: InChI=1S/C22H29N3O4/c1-15-19(13-23-20(26)11-16-7-4-3-5-8-16)25-22(29-15)17-9-6-10-18(12-17)24-21(27)14-28-2/h6,9-10,12,16H,3-5,7-8,11,13-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: WDERZUFZRTYGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methoxyacetamide
• Synonyms: 2-cyclohexyl-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5312436
• LogD (pH = 7.4): 2.5312462
• Log P: 2.5312483
• Molar Refractivity: 121.5074 cm^3
• Polarizability: 42.821823 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -5.44
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7