ethyl 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 587080
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H27N3O4/c1-5-26-20(24)23-10-8-22(9-11-23)13-17-15(3)27-19(21-17)16-6-7-18(25-4)14(2)12-16/h6-7,12H,5,8-11,13H2,1-4H3
• InChIKey: QOBIYHKAEBUNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1054485
• LogD (pH = 7.4): 2.5579162
• Log P: 2.5682006
• Molar Refractivity: 113.2371 cm^3
• Polarizability: 40.065037 Å^3
• Polar Surface Area: 68.04 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: 3.67
• LOG S: -4.13
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3