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

• ChemBase ID: 835958
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCC1CCOCC1
• InChI: InChI=1S/C20H21N3O4/c24-20(22-10-14-5-8-25-9-6-14)17-12-27-19(23-17)13-26-18-3-1-2-15-11-21-7-4-16(15)18/h1-4,7,11-12,14H,5-6,8-10,13H2,(H,22,24)
• InChIKey: YTXRJIWGEVLPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1672158
• LogD (pH = 7.4): 1.2083012
• Log P: 1.2088634
• Molar Refractivity: 98.3601 cm^3
• Polarizability: 38.886852 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -3.38
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6