methyl 3-(2-phenylacetamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate

• ChemBase ID: 691501
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O5/c1-32-25(31)18-11-17(12-19(14-18)27-22(29)13-16-7-3-2-4-8-16)15-26-24(30)23-20-9-5-6-10-21(20)33-28-23/h2-4,7-8,11-12,14H,5-6,9-10,13,15H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ORYWEAPVUOBDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-phenylacetamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-phenylacetamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(phenylacetyl)amino]-5-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.814306
• LogD (pH = 7.4): 3.8143022
• Log P: 3.814306
• Molar Refractivity: 124.8396 cm^3
• Polarizability: 45.996407 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.7
• LOG S: -7.03
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7