2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 749598
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1(c(=O)c2c(cc1)cccc2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C14H13N3O2S/c1-20-9-12-15-13(19-16-12)8-17-7-6-10-4-2-3-5-11(10)14(17)18/h2-7H,8-9H2,1H3
• InChIKey: IJXOSVPTGQCEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoquinolin-1-one
• Synonyms: 2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.513452
• LogD (pH = 7.4): 2.513452
• Log P: 2.513452
• Molar Refractivity: 79.9928 cm^3
• Polarizability: 29.253769 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.95
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 4