5,6-dimethoxy-2-(4,4,4-trifluorobutyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 512060
• Molecular Formular: C15H16F3NO3
• Molecular Mass: 315.2876496
• Monoisotopic Mass: 315.10822804
• SMILES: c1(=O)c2c(ccn1CCCC(F)(F)F)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CCCC(F)(F)F
• InChI: InChI=1S/C15H16F3NO3/c1-21-12-5-4-11-10(13(12)22-2)6-9-19(14(11)20)8-3-7-15(16,17)18/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: FNXPNHORYVQGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7466238
• LogD (pH = 7.4): 2.7466238
• Log P: 2.7466238
• Molar Refractivity: 75.9158 cm^3
• Polarizability: 27.714085 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.21
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6