5,6-dimethoxy-2-(1,3-thiazol-4-ylmethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 582864
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)Cc1ncsc1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1cscn1
• InChI: InChI=1S/C15H14N2O3S/c1-19-13-4-3-12-11(14(13)20-2)5-6-17(15(12)18)7-10-8-21-9-16-10/h3-6,8-9H,7H2,1-2H3
• InChIKey: PLRKNOCAHYEBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-(1,3-thiazol-4-ylmethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5,6-dimethoxy-2-(1,3-thiazol-4-ylmethyl)isoquinolin-1-one
• Synonyms: 5,6-dimethoxy-2-(1,3-thiazol-4-ylmethyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6958963
• LogD (pH = 7.4): 1.6972833
• Log P: 1.697301
• Molar Refractivity: 80.5577 cm^3
• Polarizability: 30.233671 Å^3
• Polar Surface Area: 51.66 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: 1.95
• LOG S: -3.07
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4