N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 674513
• Molecular Formular: C15H16N6O4
• Molecular Mass: 344.32534
• Monoisotopic Mass: 344.12330302
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1c(n2nnnc2)ccc(c1)OC
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1cc(OC)ccc1n1cnnn1
• InChI: InChI=1S/C15H16N6O4/c1-9-11(7-23-2)14(18-25-9)15(22)17-12-6-10(24-3)4-5-13(12)21-8-16-19-20-21/h4-6,8H,7H2,1-3H3,(H,17,22)
• InChIKey: MURALJDVOOZCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 4-(methoxymethyl)-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.732044
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7705932
• LogD (pH = 7.4): 0.7687011
• Log P: 0.7706175
• Molar Refractivity: 92.7764 cm^3
• Polarizability: 33.03571 Å^3
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.42
• LOG S: -2.07
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 6