5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 587965
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1c(onc1C(C)C)C1N(CCOc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)17-19-18(24-20-17)16-5-4-10-21(16)11-12-23-15-8-6-14(22-3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: QTMPWCKJBNIOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9393381
• LogD (pH = 7.4): 3.3670409
• Log P: 3.541979
• Molar Refractivity: 92.6713 cm^3
• Polarizability: 35.523827 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.03
• LOG S: -3.2
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7