3-[(2-fluorophenyl)formamido]-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 683549
• Molecular Formular: C17H19FN4O4
• Molecular Mass: 362.3555632
• Monoisotopic Mass: 362.13903333
• SMILES: n1c(onc1CNC(=O)CCNC(=O)c1c(F)cccc1)C1OCCC1
• Canonical SMILES: O=C(NCc1noc(n1)C1CCCO1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H19FN4O4/c18-12-5-2-1-4-11(12)16(24)19-8-7-15(23)20-10-14-21-17(26-22-14)13-6-3-9-25-13/h1-2,4-5,13H,3,6-10H2,(H,19,24)(H,20,23)
• InChIKey: CYQPVMNKXWJWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• Synonyms: 2-fluoro-N-[3-oxo-3-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.949371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.83694255
• LogD (pH = 7.4): 0.8369315
• Log P: 0.83694273
• Molar Refractivity: 90.6722 cm^3
• Polarizability: 33.629845 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.64
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7