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

• ChemBase ID: 365698
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: C1(=NOC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/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/h3-12,20,22-23H,2,13-17H2,1H3,(H,26,29)
• InChIKey: VRYYVPUKSRARCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.887645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.275992
• LogD (pH = 7.4): 3.2796183
• Log P: 3.2796648
• Molar Refractivity: 120.6738 cm^3
• Polarizability: 46.934624 Å^3
• Polar Surface Area: 80.23 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: 4.05
• LOG S: -6.03
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5