2-(4-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 651960
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C16H17N3O5/c1-22-10-2-4-11(5-3-10)23-9-14-18-13(8-24-14)16(21)19-12-6-7-17-15(12)20/h2-5,8,12H,6-7,9H2,1H3,(H,17,20)(H,19,21)
• InChIKey: VINGCVWMJUCBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-methoxyphenoxy)methyl]-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.168233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14729132
• LogD (pH = 7.4): -0.1472978
• Log P: -0.14729123
• Molar Refractivity: 82.6817 cm^3
• Polarizability: 31.749022 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.08
• LOG S: -1.15
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6