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

• ChemBase ID: 654814
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-12(23)16-9-13(11-25-16)10-22-8-4-6-15(22)18-20-17(21-24-18)14-5-2-3-7-19-14/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3
• InChIKey: ZXTYDOLLHWJPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91374
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3596914
• LogD (pH = 7.4): 3.0374587
• Log P: 3.058824
• Molar Refractivity: 106.6176 cm^3
• Polarizability: 36.842766 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.46
• LOG S: -2.02
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5