1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 638200
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1c(oc(c1CN1CC(N(CC1)C)C(=O)O)C)c1sccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C15H19N3O3S/c1-10-11(16-14(21-10)13-4-3-7-22-13)8-18-6-5-17(2)12(9-18)15(19)20/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: GYHPYQYGJMVDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6249368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99761814
• LogD (pH = 7.4): -1.3906628
• Log P: -1.001988
• Molar Refractivity: 93.8091 cm^3
• Polarizability: 32.784615 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -4.37
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4