5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 672686
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C)CCn1cccn1
• InChI: InChI=1S/C21H24N4O5/c1-4-24(10-11-25-9-5-8-22-25)21(27)18-13-17(30-23-18)14-29-19-7-6-16(15(2)26)12-20(19)28-3/h5-9,12-13H,4,10-11,14H2,1-3H3
• InChIKey: UGCDTSPZLVTZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135126
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4946694
• LogD (pH = 7.4): 1.4948004
• Log P: 1.4948021
• Molar Refractivity: 121.5601 cm^3
• Polarizability: 41.360504 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.34
• LOG S: -3.49
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 8