2-(2-methoxy-4-methylphenoxymethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 825185
• Molecular Formular: C15H16N6O4
• Molecular Mass: 344.32534
• Monoisotopic Mass: 344.12330302
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nnn[nH]1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H16N6O4/c1-9-3-4-11(12(5-9)23-2)24-8-14-17-10(7-25-14)15(22)16-6-13-18-20-21-19-13/h3-5,7H,6,8H2,1-2H3,(H,16,22)(H,18,19,20,21)
• InChIKey: AYEIZCSVJZVPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.47
• Polar Surface Area: 128.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 2
• Log P: -0.64

JChem

• Molar Refractivity: 88.4779 cm^3
• Polarizability: 32.21626 Å^3
• Polar Surface Area: 128.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.113039
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.77694833
• LogD (pH = 7.4): -1.1784434
• Log P: 0.4244517