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

• ChemBase ID: 588686
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-19-16(8-4-5-11-21-19)23-17-10-9-15(13-22-17)20-24-18(25-27-20)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,16H,4-5,8,11-12H2,(H,21,26)(H,22,23)/t16-/m0/s1
• InChIKey: FZGPZUMKGZDSFI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9526637
• LogD (pH = 7.4): 3.0488129
• Log P: 3.0501952
• Molar Refractivity: 114.1632 cm^3
• Polarizability: 38.84328 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -4.03
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5