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

• ChemBase ID: 864958
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C19H19N3O3/c1-12(13-5-6-13)21-19(23)16-10-25-18(22-16)11-24-17-4-2-3-14-9-20-8-7-15(14)17/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,23)
• InChIKey: HWUVRWFCKQLZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropylethyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1-cyclopropylethyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(1-cyclopropylethyl)-2-[(5-isoquinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9425813
• LogD (pH = 7.4): 1.9836681
• Log P: 1.9842288
• Molar Refractivity: 91.4274 cm^3
• Polarizability: 36.34484 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -4.42
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6