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

• ChemBase ID: 742528
• Molecular Formular: C16H18N6O4
• Molecular Mass: 358.35192
• Monoisotopic Mass: 358.13895309
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H18N6O4/c1-9-4-5-12(13(6-9)24-3)25-8-14-18-11(7-26-14)16(23)17-10(2)15-19-21-22-20-15/h4-7,10H,8H2,1-3H3,(H,17,23)(H,19,20,21,22)
• InChIKey: FCUVKJISBYJUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046037
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.24648832
• LogD (pH = 7.4): -0.61093205
• Log P: 0.993216
• Molar Refractivity: 92.9718 cm^3
• Polarizability: 34.037846 Å^3
• Polar Surface Area: 128.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.3
• LOG S: -2.86
• Polar Surface Area: 128.05 Å^2
• Rotatable Bonds: 7