5,6-dimethoxy-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 817508
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C16H17N3O4S/c1-21-12-5-4-11-10(15(12)22-2)6-7-19(16(11)20)8-14-17-13(9-24-3)18-23-14/h4-7H,8-9H2,1-3H3
• InChIKey: JGSFSQIFVKFJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5,6-dimethoxy-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoquinolin-1-one
• Synonyms: 5,6-dimethoxy-2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1212838
• LogD (pH = 7.4): 2.1212838
• Log P: 2.1212838
• Molar Refractivity: 92.9192 cm^3
• Polarizability: 34.341553 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -3.72
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6