2-ethyl-4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 558240
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C17H23N3O2S/c1-3-15-18-12(2)16(22-15)17(21)19-13-6-8-20(9-7-13)11-14-5-4-10-23-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,21)
• InChIKey: TZPQTPWNPUMUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2658519
• LogD (pH = 7.4): 0.49880743
• Log P: 1.528586
• Molar Refractivity: 91.2327 cm^3
• Polarizability: 34.640465 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.19
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5