ethyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 324919
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: n1c(oc2c1cc(C(=O)N1CC(C(=O)OCC)CCC1)cc2)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-2-28-23(27)18-9-6-12-25(15-18)22(26)17-10-11-20-19(14-17)24-21(29-20)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3
• InChIKey: KWIZLOKPNLFSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3069816
• LogD (pH = 7.4): 3.3069825
• Log P: 3.3069825
• Molar Refractivity: 108.5031 cm^3
• Polarizability: 42.780922 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -5.39
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 4