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

• ChemBase ID: 621365
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C20H21N5O3/c1-27-15-8-5-13(6-9-15)18-24-20(28-25-18)14-7-10-17(22-12-14)23-16-4-2-3-11-21-19(16)26/h5-10,12,16H,2-4,11H2,1H3,(H,21,26)(H,22,23)/t16-/m0/s1
• InChIKey: YSUBNVIVXHXVQR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7943091
• LogD (pH = 7.4): 2.889959
• Log P: 2.8913333
• Molar Refractivity: 126.6912 cm^3
• Polarizability: 40.28552 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.86
• LOG S: -3.76
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 4