5-[(isoquinolin-5-yloxy)methyl]-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 366560
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-11-7-16-5-1-2-9-23-16)19-12-17(28-25-19)14-27-20-6-3-4-15-13-22-10-8-18(15)20/h1-6,8-10,12-13H,7,11,14H2,(H,24,26)
• InChIKey: ZHDZJIILASFWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(isoquinolin-5-yloxy)methyl]-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(isoquinolin-5-yloxy)methyl]-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(5-isoquinolinyloxy)methyl]-N-[2-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -5.29

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.175861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7959112
• LogD (pH = 7.4): 1.8806988
• Log P: 1.8818505
• Molar Refractivity: 102.9826 cm^3
• Polarizability: 40.247353 Å^3
• Polar Surface Area: 90.14 Å^2