1-(2-aminoethyl)-N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 591722
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1noc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H18N6O3/c1-24-13-4-2-11(3-5-13)15-8-12(20-25-15)9-18-16(23)14-10-22(7-6-17)21-19-14/h2-5,8,10H,6-7,9,17H2,1H3,(H,18,23)
• InChIKey: TWEJTIURNMADFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46207
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.736473
• LogD (pH = 7.4): -1.9080608
• Log P: 0.13248911
• Molar Refractivity: 101.8806 cm^3
• Polarizability: 35.14466 Å^3
• Polar Surface Area: 121.09 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: -0.65
• LOG S: -2.45
• Polar Surface Area: 121.09 Å^2
• Rotatable Bonds: 7