2-(dimethylamino)-2-(4-methylphenyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 694703
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c(onc1CNC(=O)C(c1ccc(cc1)C)N(C)C)c1sccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1noc(n1)c1cccs1)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-6-8-13(9-7-12)16(22(2)3)17(23)19-11-15-20-18(24-21-15)14-5-4-10-25-14/h4-10,16H,11H2,1-3H3,(H,19,23)
• InChIKey: KUMRQSXJDGMWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-methylphenyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-methylphenyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• Synonyms: 2-(dimethylamino)-2-(4-methylphenyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.587866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3771502
• LogD (pH = 7.4): 2.964223
• Log P: 3.2551866
• Molar Refractivity: 108.9216 cm^3
• Polarizability: 37.69801 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -4.21
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6