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

• ChemBase ID: 844109
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H16N6O3/c1-11-21-17(23-22-11)9-20-18(25)15-7-13(27-24-15)10-26-16-4-2-3-12-8-19-6-5-14(12)16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: BHRLRQAEEUMCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044619
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.035148
• LogD (pH = 7.4): 1.0678372
• Log P: 1.077863
• Molar Refractivity: 97.7752 cm^3
• Polarizability: 37.02468 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: -0.52
• LOG S: -2.71
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6