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

• ChemBase ID: 327084
• Molecular Formular: C19H18ClN5O2
• Molecular Mass: 383.83152
• Monoisotopic Mass: 383.11490252
• SMILES: n1c(noc1c1cnc(N[C@@H]2C(=O)NCCCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN5O2/c20-14-5-3-4-12(10-14)17-24-19(27-25-17)13-7-8-16(22-11-13)23-15-6-1-2-9-21-18(15)26/h3-5,7-8,10-11,15H,1-2,6,9H2,(H,21,26)(H,22,23)/t15-/m0/s1
• InChIKey: APRDEKKRUDEHQN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7658615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.554584
• LogD (pH = 7.4): 3.6502314
• Log P: 3.6516056
• Molar Refractivity: 125.0328 cm^3
• Polarizability: 39.645844 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: 3.53
• LOG S: -4.62
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4