N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-(2-methylpropyl)benzamide

• ChemBase ID: 348975
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: n1c(oc(c1CNC(=O)c1ccc(cc1)CC(C)C)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C25H29N3O4/c1-16(2)12-18-8-10-19(11-9-18)24(30)26-14-22-17(3)32-25(28-22)20-6-5-7-21(13-20)27-23(29)15-31-4/h5-11,13,16H,12,14-15H2,1-4H3,(H,26,30)(H,27,29)
• InChIKey: SFPIAFGLMXVKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.729783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7728922
• LogD (pH = 7.4): 3.7728949
• Log P: 3.7728968
• Molar Refractivity: 135.1924 cm^3
• Polarizability: 47.314648 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.62
• LOG S: -6.61
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7