N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 749569
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: c1(C(=O)NCc2cc(no2)c2cc(OC)ccc2)[nH]nnc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H13N5O3/c1-21-10-4-2-3-9(5-10)12-6-11(22-18-12)7-15-14(20)13-8-16-19-17-13/h2-6,8H,7H2,1H3,(H,15,20)(H,16,17,19)
• InChIKey: DOFOSJMRVOHFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.155261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6908583
• LogD (pH = 7.4): -0.33829966
• Log P: 0.7752955
• Molar Refractivity: 79.1145 cm^3
• Polarizability: 30.02372 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -2.85
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 5