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

• ChemBase ID: 572542
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(C(C)C)Cc1cnn(c1)C)C(=O)C
• InChI: InChI=1S/C22H26N4O5/c1-14(2)26(12-16-10-23-25(4)11-16)22(28)19-9-18(31-24-19)13-30-20-7-6-17(15(3)27)8-21(20)29-5/h6-11,14H,12-13H2,1-5H3
• InChIKey: MSMYKGPQMFFOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135126
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.834049
• LogD (pH = 7.4): 1.8341284
• Log P: 1.8341293
• Molar Refractivity: 126.5025 cm^3
• Polarizability: 43.111195 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.35
• LOG S: -3.3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 7