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

• ChemBase ID: 726519
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-20-17(8-4-5-13-22-20)24-18-12-10-16(14-23-18)21-25-19(26-28-21)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,17H,4-5,8-9,11,13H2,(H,22,27)(H,23,24)/t17-/m0/s1
• InChIKey: UWSVLGQXRZBWAB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3728511
• LogD (pH = 7.4): 3.4690511
• Log P: 3.4704344
• Molar Refractivity: 118.7642 cm^3
• Polarizability: 40.609745 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -4.53
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6