4-(difluoromethoxy)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase ID: 424822
• Molecular Formular: C19H16F2N2O2
• Molecular Mass: 342.3393464
• Monoisotopic Mass: 342.1179842
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N(Cc1cccc2c1ccnc2)C)F
• InChI: InChI=1S/C19H16F2N2O2/c1-23(12-15-4-2-3-14-11-22-10-9-17(14)15)18(24)13-5-7-16(8-6-13)25-19(20)21/h2-11,19H,12H2,1H3
• InChIKey: FPWMJQLHKHOVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-(difluoromethoxy)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• Synonyms: 4-(difluoromethoxy)-N-(5-isoquinolinylmethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.427044
• LogD (pH = 7.4): 3.5349839
• Log P: 3.5366027
• Molar Refractivity: 90.3078 cm^3
• Polarizability: 34.945538 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.96
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5