5,6-dimethoxy-2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 571040
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1c(nns1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1snnc1C
• InChI: InChI=1S/C15H15N3O3S/c1-9-13(22-17-16-9)8-18-7-6-10-11(15(18)19)4-5-12(20-2)14(10)21-3/h4-7H,8H2,1-3H3
• InChIKey: ALZKXRZKZLZZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8095827
• LogD (pH = 7.4): 1.8095835
• Log P: 1.8095835
• Molar Refractivity: 84.5451 cm^3
• Polarizability: 31.1748 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.87
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 4