2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 571428
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)Nc2sc(nn2)CCC)CCC1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-6-13-19-20-16(25-13)17-12(23)9-22-8-5-7-11(22)15-18-14(10(2)3)21-24-15/h10-11H,4-9H2,1-3H3,(H,17,20,23)
• InChIKey: KBJGXUQRAHSQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.302224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5799072
• LogD (pH = 7.4): 2.646334
• Log P: 2.6477842
• Molar Refractivity: 98.4909 cm^3
• Polarizability: 35.994152 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.21
• LOG S: -3.75
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7