3-cyano-5-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase ID: 780420
• Molecular Formular: C19H14FN3O
• Molecular Mass: 319.3323632
• Monoisotopic Mass: 319.1120903
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H14FN3O/c1-23(19(24)16-7-13(10-21)8-17(20)9-16)12-15-4-2-3-14-11-22-6-5-18(14)15/h2-9,11H,12H2,1H3
• InChIKey: QLZVVICLCRUHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-5-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC Traditional name: 3-cyano-5-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• Synonyms: 3-cyano-5-fluoro-N-(5-isoquinolinylmethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6567552
• LogD (pH = 7.4): 2.764695
• Log P: 2.7663138
• Molar Refractivity: 89.7737 cm^3
• Polarizability: 34.518353 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.14
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3