2-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 739861
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O3S/c1-11(2)16-19-17(25-20-16)13-7-5-9-21(13)15(23)10-22-18(24)12-6-3-4-8-14(12)26-22/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: BIFNGBGPUZIHEN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9111595
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7644212
• LogD (pH = 7.4): 2.7644212
• Log P: 2.7644212
• Molar Refractivity: 97.7732 cm^3
• Polarizability: 37.213444 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -3.45
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4