5-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 348194
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19N5O4/c1-10-4-5-14(15(6-10)24-3)25-9-12-7-13(22-26-12)17(23)18-8-16-19-11(2)20-21-16/h4-7H,8-9H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: YEGJDGWYWGCIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6140265
• LogD (pH = 7.4): 1.6050216
• Log P: 1.6144829
• Molar Refractivity: 94.9863 cm^3
• Polarizability: 34.77824 Å^3
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.02
• LOG S: -3.12
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 7