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

• ChemBase ID: 746986
• Molecular Formular: C17H14N6O3
• Molecular Mass: 350.33146
• Monoisotopic Mass: 350.11273834
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1n[nH]cn1
• InChI: InChI=1S/C17H14N6O3/c24-17(19-7-15-20-10-21-23-15)13-8-26-16(22-13)9-25-14-3-1-2-11-6-18-5-4-12(11)14/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,23)
• InChIKey: OFRHEDNYMICGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775382
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.62542474
• LogD (pH = 7.4): 0.64954245
• Log P: 0.66768867
• Molar Refractivity: 92.0514 cm^3
• Polarizability: 35.26302 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: -0.83
• LOG S: -2.35
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6