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

• ChemBase ID: 824881
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCCC(O)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCCC(O)C
• InChI: InChI=1S/C16H20N2O5/c1-11(19)7-8-17-16(20)14-9-23-15(18-14)10-22-13-5-3-12(21-2)4-6-13/h3-6,9,11,19H,7-8,10H2,1-2H3,(H,17,20)
• InChIKey: JQHDDMGAUGCMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6440336
• LogD (pH = 7.4): 0.6440278
• Log P: 0.6440337
• Molar Refractivity: 82.813 cm^3
• Polarizability: 31.838415 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.04
• LOG S: -2.81
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8