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

• ChemBase ID: 603977
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c(onc1CN1CC(Cc2cc(C(=O)N)ccc2)CC1)C(C)(C)C
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)18-21-16(22-25-18)12-23-8-7-14(11-23)9-13-5-4-6-15(10-13)17(20)24/h4-6,10,14H,7-9,11-12H2,1-3H3,(H2,20,24)
• InChIKey: UORLOKLJFRVMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9893886
• LogD (pH = 7.4): 3.1970482
• Log P: 3.2905822
• Molar Refractivity: 98.6576 cm^3
• Polarizability: 36.923084 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: 2.23
• LOG S: -3.6
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6