5-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 365805
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc3c(scc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3O2S/c1-11(2)16-19-17(23-20-16)14-4-3-8-21(14)18(22)13-5-6-15-12(10-13)7-9-24-15/h5-7,9-11,14H,3-4,8H2,1-2H3
• InChIKey: YLLJYULSRPLVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(1-benzothien-5-ylcarbonyl)-2-pyrrolidinyl]-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0414267
• LogD (pH = 7.4): 4.041427
• Log P: 4.041427
• Molar Refractivity: 93.9377 cm^3
• Polarizability: 36.112503 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.29
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3