2-(2H-1,2,3-benzotriazol-2-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 718316
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H](c2nc(no2)CC)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H18N6O2/c1-2-14-17-16(24-20-14)13-8-5-9-21(13)15(23)10-22-18-11-6-3-4-7-12(11)19-22/h3-4,6-7,13H,2,5,8-10H2,1H3/t13-/m0/s1
• InChIKey: GTGYWPLUUASLKO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.20112
• LogD (pH = 7.4): 2.2011204
• Log P: 2.2011204
• Molar Refractivity: 98.3897 cm^3
• Polarizability: 33.622967 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.79
• LOG S: -3.11
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4