5-(2,5-dimethylphenoxymethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 515210
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C20H25N3O4/c1-4-23-11-15(8-19(23)24)10-21-20(25)17-9-16(27-22-17)12-26-18-7-13(2)5-6-14(18)3/h5-7,9,15H,4,8,10-12H2,1-3H3,(H,21,25)
• InChIKey: GODGZRYRKMVYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxymethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,5-dimethylphenoxymethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8009063
• LogD (pH = 7.4): 1.8009
• Log P: 1.8009064
• Molar Refractivity: 102.0822 cm^3
• Polarizability: 38.20679 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.26
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6