1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 449404
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13(23)17-10-14(12-25-17)11-22-9-5-8-16(22)19-20-18(21-24-19)15-6-3-2-4-7-15/h2-4,6-7,10,12,16H,5,8-9,11H2,1H3
• InChIKey: NDMNQCVMSRXMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91374
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1482565
• LogD (pH = 7.4): 3.8803954
• Log P: 3.905478
• Molar Refractivity: 109.1465 cm^3
• Polarizability: 37.713287 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -3.29
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5