ethyl 2-[4-(3-methylphenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 475730
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1c(N2CCC(Oc3cc(ccc3)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H22N2O4/c1-3-22-17(21)16-12-23-18(19-16)20-9-7-14(8-10-20)24-15-6-4-5-13(2)11-15/h4-6,11-12,14H,3,7-10H2,1-2H3
• InChIKey: JSOWHNBJYRQGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(3-methylphenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(3-methylphenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[4-(3-methylphenoxy)-1-piperidinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6191988
• LogD (pH = 7.4): 3.6191988
• Log P: 3.419199
• Molar Refractivity: 90.0966 cm^3
• Polarizability: 34.263157 Å^3
• Polar Surface Area: 64.8 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: 2.88
• LOG S: -4.07
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6