ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 513545
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(C(=O)OCC)CCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O5/c1-3-29-23(27)17-7-5-11-25(14-17)22(26)16-9-10-19-20(13-16)30-21(24-19)15-6-4-8-18(12-15)28-2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3
• InChIKey: PNPPCZKMYDOURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.216676
• LogD (pH = 7.4): 3.216677
• Log P: 3.216677
• Molar Refractivity: 120.9053 cm^3
• Polarizability: 44.223557 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.85
• LOG S: -4.92
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 3