5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 821942
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(onc1C(C)C)C1N(Cc2oc3c(c2)cccc3)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-12(2)17-19-18(23-20-17)15-7-5-9-21(15)11-14-10-13-6-3-4-8-16(13)22-14/h3-4,6,8,10,12,15H,5,7,9,11H2,1-2H3
• InChIKey: ATFHMXJGRAWMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(1-benzofuran-2-ylmethyl)-2-pyrrolidinyl]-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3695862
• LogD (pH = 7.4): 3.8256252
• Log P: 4.0161543
• Molar Refractivity: 88.9871 cm^3
• Polarizability: 34.852074 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -2.8
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4