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

• ChemBase ID: 646501
• Molecular Formular: C13H10N4O3
• Molecular Mass: 270.2435
• Monoisotopic Mass: 270.0752902
• SMILES: c1(nc(on1)Cn1c(=O)c2c(cc1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C13H10N4O3/c14-11(18)12-15-10(20-16-12)7-17-6-5-8-3-1-2-4-9(8)13(17)19/h1-6H,7H2,(H2,14,18)
• InChIKey: PYZRRCKOMPEJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.92578495
• LogD (pH = 7.4): 0.92578036
• Log P: 0.925785
• Molar Refractivity: 71.6275 cm^3
• Polarizability: 25.443369 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.182328
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.4
• LOG S: -1.51
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5