2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 594421
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-9-7-11(13(24-9)18-15(22)16(3,4)5)14(21)20(6)8-12-17-10(2)23-19-12/h7H,8H2,1-6H3,(H,18,22)
• InChIKey: FQUNNAZUVQCQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.359072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.614745
• LogD (pH = 7.4): 3.6142905
• Log P: 3.6147509
• Molar Refractivity: 93.9973 cm^3
• Polarizability: 34.26153 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.69
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5