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

• ChemBase ID: 647603
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C17H17N3O3/c1-3-20(2)17(21)14-10-23-16(19-14)11-22-15-6-4-5-12-9-18-8-7-13(12)15/h4-10H,3,11H2,1-2H3
• InChIKey: VXKFEVXUGNWAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3259131
• LogD (pH = 7.4): 1.3670043
• Log P: 1.3675605
• Molar Refractivity: 84.7119 cm^3
• Polarizability: 33.390564 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -2.18
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4