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

• ChemBase ID: 326617
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C1COCC1
• InChI: InChI=1S/C19H19N3O4/c1-22(14-6-8-24-11-14)19(23)17-9-15(26-21-17)12-25-18-4-2-3-13-10-20-7-5-16(13)18/h2-5,7,9-10,14H,6,8,11-12H2,1H3
• InChIKey: BOZYIOYOXWSLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1395252
• LogD (pH = 7.4): 1.1809071
• Log P: 1.1814677
• Molar Refractivity: 94.8565 cm^3
• Polarizability: 37.052963 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.1
• LOG S: -2.46
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5