5-({[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](propan-2-yl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 678132
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(CC2NC(=O)CC2)C(C)C)cc1
• Canonical SMILES: O=C1CCC(N1)CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H25N5O2/c1-15(2)27(14-18-9-11-21(28)24-18)20-10-8-17(13-23-20)22-25-19(26-29-22)12-16-6-4-3-5-7-16/h3-8,10,13,15,18H,9,11-12,14H2,1-2H3,(H,24,28)
• InChIKey: BUXBCNVUCHOKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](propan-2-yl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](isopropyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl](isopropyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7614622
• LogD (pH = 7.4): 3.837441
• Log P: 3.8385055
• Molar Refractivity: 122.8337 cm^3
• Polarizability: 42.523094 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -4.31
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6