5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 517676
• Molecular Formular: C20H16N4O2S
• Molecular Mass: 376.43164
• Monoisotopic Mass: 376.09939677
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc3ncsc3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H16N4O2S/c25-20(14-8-9-17-15(11-14)21-12-27-17)24-10-4-7-16(24)19-22-18(23-26-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,16H,4,7,10H2
• InChIKey: WZJGVQSRDBIEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9030354
• LogD (pH = 7.4): 3.9030595
• Log P: 3.90306
• Molar Refractivity: 113.2536 cm^3
• Polarizability: 40.072445 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.91
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3