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

• ChemBase ID: 602593
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccccc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-27-22(26)18-9-5-6-12-24(18)21(25)16-10-11-19-17(14-16)23-20(28-19)13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3
• InChIKey: YSLRRVFERHOLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2614613
• LogD (pH = 7.4): 3.2614622
• Log P: 3.2614622
• Molar Refractivity: 103.4985 cm^3
• Polarizability: 40.939873 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.43
• LOG S: -4.6
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 4