N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 548204
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C15H22N2O2/c1-3-13-16-9(2)14(19-13)15(18)17-12-8-7-10-5-4-6-11(10)12/h10-12H,3-8H2,1-2H3,(H,17,18)/t10-,11-,12-/m0/s1
• InChIKey: FNZLVJNINSCJAW-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8519613
• LogD (pH = 7.4): 1.8519619
• Log P: 1.851962
• Molar Refractivity: 72.5113 cm^3
• Polarizability: 27.812721 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.75
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3