2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 575784
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: n1c(noc1C1CCC1)CN(C(C(=O)Nc1nccs1)C)CC
• Canonical SMILES: CCN(C(C(=O)Nc1nccs1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H21N5O2S/c1-3-20(10(2)13(21)18-15-16-7-8-23-15)9-12-17-14(22-19-12)11-5-4-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18,21)
• InChIKey: YCTAYYQKOMSOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6539667
• LogD (pH = 7.4): 2.6991613
• Log P: 2.7000492
• Molar Refractivity: 89.4545 cm^3
• Polarizability: 33.233093 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: 6
• H Donor: 1
• Log P: 1.96
• LOG S: -3.32
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7