ethyl 4-[3-(diphenylmethyl)-1,2-oxazole-5-amido]piperidine-1-carboxylate

• ChemBase ID: 475319
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-2-31-25(30)28-15-13-20(14-16-28)26-24(29)22-17-21(27-32-22)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,23H,2,13-16H2,1H3,(H,26,29)
• InChIKey: CYRNQBKTPXJGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(diphenylmethyl)-1,2-oxazole-5-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(diphenylmethyl)-1,2-oxazole-5-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[3-(diphenylmethyl)-5-isoxazolyl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5311775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.204408
• LogD (pH = 7.4): 3.20438
• Log P: 3.2044084
• Molar Refractivity: 121.43 cm^3
• Polarizability: 46.010544 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -7.55
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5