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

• ChemBase ID: 558157
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N4O4/c25-18(11-13-6-7-16-17(10-13)27-12-26-16)24-9-3-5-15(24)20-22-19(23-28-20)14-4-1-2-8-21-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2
• InChIKey: VPJZNZOVKNBPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-{5-[1-(1,3-benzodioxol-5-ylacetyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7567668
• LogD (pH = 7.4): 2.7567668
• Log P: 2.7567668
• Molar Refractivity: 109.4723 cm^3
• Polarizability: 38.44996 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.93
• LOG S: -3.61
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4