ethyl 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-amido)piperidine-1-carboxylate

• ChemBase ID: 496043
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(C(=O)NC2CCN(C(=O)OCC)CC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-25-19(24)22-10-8-15(9-11-22)20-18(23)17-13-16(21-26-17)12-14-6-4-3-5-7-14/h3-7,15,17H,2,8-13H2,1H3,(H,20,23)
• InChIKey: CWXCRZQYDVJPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5973213
• LogD (pH = 7.4): 1.6028042
• Log P: 1.6028745
• Molar Refractivity: 96.0043 cm^3
• Polarizability: 37.372154 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -4.45
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4