3-({1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 523016
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(onc1CC)CN1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C17H22N4O2/c1-2-15-19-16(23-20-15)11-21-7-6-13(10-21)8-12-4-3-5-14(9-12)17(18)22/h3-5,9,13H,2,6-8,10-11H2,1H3,(H2,18,22)
• InChIKey: ABOZLCQVXLAKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08591956
• LogD (pH = 7.4): 1.7599577
• Log P: 2.1640065
• Molar Refractivity: 89.5821 cm^3
• Polarizability: 33.247673 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -2.81
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6