N-(4-chloro-2-fluorophenyl)-2-{[2-(pyridin-4-ylformamido)ethyl]amino}acetamide

• ChemBase ID: 587781
• Molecular Formular: C16H16ClFN4O2
• Molecular Mass: 350.7752432
• Monoisotopic Mass: 350.09458167
• SMILES: N(c1c(cc(cc1)Cl)F)C(=O)CNCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNCCNC(=O)c1ccncc1
• InChI: InChI=1S/C16H16ClFN4O2/c17-12-1-2-14(13(18)9-12)22-15(23)10-20-7-8-21-16(24)11-3-5-19-6-4-11/h1-6,9,20H,7-8,10H2,(H,21,24)(H,22,23)
• InChIKey: PMKLYCVZAICORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-{[2-(pyridin-4-ylformamido)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-{[2-(pyridin-4-ylformamido)ethyl]amino}acetamide
• Synonyms: N-[2-({2-[(4-chloro-2-fluorophenyl)amino]-2-oxoethyl}amino)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.547497
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0296749
• LogD (pH = 7.4): 0.6584372
• Log P: 1.1245182
• Molar Refractivity: 89.9837 cm^3
• Polarizability: 33.57387 Å^3
• Polar Surface Area: 83.12 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: 1.64
• LOG S: -3.16
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7