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

• ChemBase ID: 696071
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1c(onc1CCOC)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C16H21N5O3/c1-23-9-7-14-20-16(24-21-14)11-5-6-13(18-10-11)19-12-4-2-3-8-17-15(12)22/h5-6,10,12H,2-4,7-9H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1
• InChIKey: SBOZCLYOZURAHS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.459085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1077312
• LogD (pH = 7.4): 1.2039056
• Log P: 1.2052884
• Molar Refractivity: 100.5941 cm^3
• Polarizability: 33.674236 Å^3
• Polar Surface Area: 102.17 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -2.52
• Polar Surface Area: 102.17 Å^2