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

• ChemBase ID: 722118
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C14H20N2O2/c1-8-13(18-9(2)15-8)14(17)16-12-7-6-10-4-3-5-11(10)12/h10-12H,3-7H2,1-2H3,(H,16,17)/t10-,11-,12-/m0/s1
• InChIKey: LJCBJNGQKVYPIJ-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1514252
• LogD (pH = 7.4): 1.1514261
• Log P: 1.1514261
• Molar Refractivity: 67.8844 cm^3
• Polarizability: 25.978268 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -2.19
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2