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

• ChemBase ID: 862945
• Molecular Formular: C20H22N4O5
• Molecular Mass: 398.41248
• Monoisotopic Mass: 398.15901982
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(Cc1nccn1C)C)C(=O)C
• InChI: InChI=1S/C20H22N4O5/c1-13(25)14-5-6-17(18(9-14)27-4)28-12-15-10-16(22-29-15)20(26)24(3)11-19-21-7-8-23(19)2/h5-10H,11-12H2,1-4H3
• InChIKey: JFYSGALEOGDQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135126
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.26254597
• LogD (pH = 7.4): 0.79358864
• Log P: 0.8112588
• Molar Refractivity: 105.6102 cm^3
• Polarizability: 39.457314 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.24
• LOG S: -2.62
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 7