(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 344006
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Nc2cc(S(=O)(=O)N)ccc2C)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H21N5O4S/c1-3-14-19-15(25-20-14)13-5-4-8-21(13)16(22)18-12-9-11(26(17,23)24)7-6-10(12)2/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,22)(H2,17,23,24)/t13-/m0/s1
• InChIKey: AWFJLGWQRMUNNV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-[5-(aminosulfonyl)-2-methylphenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0975916
• LogD (pH = 7.4): 2.0971155
• Log P: 2.0975978
• Molar Refractivity: 97.6835 cm^3
• Polarizability: 36.619297 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -2.7
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 4