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

• ChemBase ID: 782518
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1coc(n1)COc1cccc2c1ccnc2)O
• InChI: InChI=1S/C18H19N3O4/c1-2-13(22)9-20-18(23)15-10-25-17(21-15)11-24-16-5-3-4-12-8-19-7-6-14(12)16/h3-8,10,13,22H,2,9,11H2,1H3,(H,20,23)
• InChIKey: KOHZPKUYAWLEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9944244
• LogD (pH = 7.4): 1.0355093
• Log P: 1.0360719
• Molar Refractivity: 90.3017 cm^3
• Polarizability: 35.862415 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -3.16
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7