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

• ChemBase ID: 441711
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-22-17(21)20-9-7-19(8-10-20)11-14-13(3)23-16(18-14)15-6-5-12(2)24-15/h5-6H,4,7-11H2,1-3H3
• InChIKey: YDDDHCNPKQWGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3255925
• LogD (pH = 7.4): 2.6298022
• Log P: 2.6354592
• Molar Refractivity: 103.6789 cm^3
• Polarizability: 36.241154 Å^3
• Polar Surface Area: 58.81 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: 3.77
• LOG S: -4.16
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3