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

• ChemBase ID: 733551
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: n1c(noc1C)CN(Cc1cc(sc1)C(=O)C)C(C)C
• Canonical SMILES: CC(N(Cc1noc(n1)C)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-9(2)17(7-14-15-11(4)19-16-14)6-12-5-13(10(3)18)20-8-12/h5,8-9H,6-7H2,1-4H3
• InChIKey: VCCIYPAAPQSHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913739
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1821442
• LogD (pH = 7.4): 2.271367
• Log P: 2.272632
• Molar Refractivity: 80.2409 cm^3
• Polarizability: 29.963926 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -1.74
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6