1-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 541280
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: n1c(onc1CC(C)C)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1onc(n1)CC(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)5-14-16-15(20-17-14)8-18(4)7-12-6-13(11(3)19)21-9-12/h6,9-10H,5,7-8H2,1-4H3
• InChIKey: NZLWRSGJUNLKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913758
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.741698
• LogD (pH = 7.4): 2.8872821
• Log P: 2.8894932
• Molar Refractivity: 84.85 cm^3
• Polarizability: 31.796703 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.39
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 7