5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 608761
• Molecular Formular: C17H14N6O3
• Molecular Mass: 350.33146
• Monoisotopic Mass: 350.11273834
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCc1n[nH]cn1
• InChI: InChI=1S/C17H14N6O3/c24-17(19-8-15-20-10-21-22-15)13-7-12(26-23-13)9-25-14-5-1-3-11-4-2-6-18-16(11)14/h1-7,10H,8-9H2,(H,19,24)(H,20,21,22)
• InChIKey: NJDYKFOKABUZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775332
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2258793
• LogD (pH = 7.4): 1.2095112
• Log P: 1.2271097
• Molar Refractivity: 92.9625 cm^3
• Polarizability: 35.274197 Å^3
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.63
• LOG S: -2.52
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6