5-[(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 678071
• Molecular Formular: C16H16N4O5
• Molecular Mass: 344.32204
• Monoisotopic Mass: 344.11206963
• SMILES: c1(nc(on1)Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C16H16N4O5/c1-17-15(21)14-18-12(25-19-14)8-20-7-6-9-10(16(20)22)4-5-11(23-2)13(9)24-3/h4-7H,8H2,1-3H3,(H,17,21)
• InChIKey: SFXUOLOPXQHFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-[(5,6-dimethoxy-1-oxoisoquinolin-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76920354
• LogD (pH = 7.4): 0.7692013
• Log P: 0.7692036
• Molar Refractivity: 89.4506 cm^3
• Polarizability: 32.378803 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5