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

• ChemBase ID: 578852
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCC1COCC1
• InChI: InChI=1S/C19H19N3O4/c23-19(21-9-13-5-7-24-11-13)17-8-15(26-22-17)12-25-18-3-1-2-14-10-20-6-4-16(14)18/h1-4,6,8,10,13H,5,7,9,11-12H2,(H,21,23)
• InChIKey: KETMZUBIJIYMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(isoquinolin-5-yloxy)methyl]-N-(tetrahydrofuran-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0333976
• LogD (pH = 7.4): 1.0747732
• Log P: 1.0753402
• Molar Refractivity: 94.9434 cm^3
• Polarizability: 37.053017 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: 0.03
• LOG S: -3.11
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6