N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-4-yl)propanamide

• ChemBase ID: 361077
• Molecular Formular: C18H18ClFN2O
• Molecular Mass: 332.7997232
• Monoisotopic Mass: 332.10916911
• SMILES: c1(CN(C2CC2)C(=O)CCc2ccncc2)c(F)cccc1Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CCc1ccncc1
• InChI: InChI=1S/C18H18ClFN2O/c19-16-2-1-3-17(20)15(16)12-22(14-5-6-14)18(23)7-4-13-8-10-21-11-9-13/h1-3,8-11,14H,4-7,12H2
• InChIKey: IMRNQMMEEJYRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-4-yl)propanamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2985184
• LogD (pH = 7.4): 3.4133432
• Log P: 3.4150841
• Molar Refractivity: 88.2703 cm^3
• Polarizability: 33.9369 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.33
• LOG S: -2.32
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6