(3S)-3-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)azepan-2-one

• ChemBase ID: 373406
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: n1c(noc1c1cnc(N[C@@H]2C(=O)NCCCC2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O2/c20-14-6-2-1-5-13(14)17-24-19(27-25-17)12-8-9-16(22-11-12)23-15-7-3-4-10-21-18(15)26/h1-2,5-6,8-9,11,15H,3-4,7,10H2,(H,21,26)(H,22,23)/t15-/m0/s1
• InChIKey: OAVLJOLRZSFBAX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)azepan-2-one
• Synonyms: (3S)-3-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.13741
• LogD (pH = 7.4): 3.2330148
• Log P: 3.234388
• Molar Refractivity: 120.4444 cm^3
• Polarizability: 37.453056 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -4.12
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4