2-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 357242
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-16-20-12(2)17(25-16)18(24)22(10-13-5-4-8-19-9-13)11-14-6-7-15(23)21-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,21,23)/t14-/m0/s1
• InChIKey: CGYQJCGLHCSCQV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16872734
• LogD (pH = 7.4): -0.0974747
• Log P: -0.096464984
• Molar Refractivity: 91.5906 cm^3
• Polarizability: 34.794243 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.43
• LOG S: 0.37
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6