2-fluoro-N-methyl-5-[({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 708841
• Molecular Formular: C17H20FN5O4
• Molecular Mass: 377.3702032
• Monoisotopic Mass: 377.14993237
• SMILES: n1c(onc1CCNC(=O)Nc1cc(C(=O)NC)c(cc1)F)C1OCCC1
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20FN5O4/c1-19-15(24)11-9-10(4-5-12(11)18)21-17(25)20-7-6-14-22-16(27-23-14)13-3-2-8-26-13/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,24)(H2,20,21,25)
• InChIKey: LBJWJZGLUXLSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-5-[({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-5-[({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]benzamide
• Synonyms: 2-fluoro-N-methyl-5-{[({2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1642966
• LogD (pH = 7.4): 1.164295
• Log P: 1.1642967
• Molar Refractivity: 96.3051 cm^3
• Polarizability: 34.783455 Å^3
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.33
• LOG S: -2.98
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 6