ethyl 1-[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 434569
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C24H26N2O4/c1-2-29-24(28)19-9-6-14-26(16-19)23(27)18-11-12-21-20(15-18)25-22(30-21)13-10-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19H,2,6,9-10,13-14,16H2,1H3
• InChIKey: MOLOCQMEXKCAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7515497
• LogD (pH = 7.4): 3.7515512
• Log P: 3.7515512
• Molar Refractivity: 113.1041 cm^3
• Polarizability: 44.54859 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -5.39
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5