N'-(3-chloro-4-fluorophenyl)-N-[2-(pyridin-3-ylformamido)ethyl]propanediamide

• ChemBase ID: 513995
• Molecular Formular: C17H16ClFN4O3
• Molecular Mass: 378.7853432
• Monoisotopic Mass: 378.08949629
• SMILES: C(=O)(CC(=O)NCCNC(=O)c1cnccc1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H16ClFN4O3/c18-13-8-12(3-4-14(13)19)23-16(25)9-15(24)21-6-7-22-17(26)11-2-1-5-20-10-11/h1-5,8,10H,6-7,9H2,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: YFSAODIJJDISSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-[2-(pyridin-3-ylformamido)ethyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-[2-(pyridin-3-ylformamido)ethyl]propanediamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-N'-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.962682
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91992813
• LogD (pH = 7.4): 0.92496365
• Log P: 0.9250295
• Molar Refractivity: 94.9124 cm^3
• Polarizability: 35.197327 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -3.67
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7