N-(1-methoxybutan-2-yl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 452352
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1cccc(c1)OC)CC
• InChI: InChI=1S/C17H22N2O5/c1-4-12(10-21-2)18-17(20)16-9-15(24-19-16)11-23-14-7-5-6-13(8-14)22-3/h5-9,12H,4,10-11H2,1-3H3,(H,18,20)
• InChIKey: CATKQIARUPLTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxybutan-2-yl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-methoxybutan-2-yl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(methoxymethyl)propyl]-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.275195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0192115
• LogD (pH = 7.4): 2.0192063
• Log P: 2.0192115
• Molar Refractivity: 88.5059 cm^3
• Polarizability: 33.742702 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -3.21