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

• ChemBase ID: 661811
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: n1c(onc1CC(C)C)CN(C(C(=O)Nc1nccs1)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(C(=O)Nc1nccs1)C)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)7-11-16-12(21-18-11)8-19(4)10(3)13(20)17-14-15-5-6-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,15,17,20)
• InChIKey: QILKISCQORPVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4693594
• LogD (pH = 7.4): 2.5899112
• Log P: 2.5919688
• Molar Refractivity: 86.4822 cm^3
• Polarizability: 32.116695 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: 1.88
• LOG S: -3.17
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7