N-(1,2-oxazol-3-ylmethyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 738254
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: N1(C(=O)c2nocc2)C(c2sc(C(=O)NCc3nocc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nocc1)NCc1nocc1
• InChI: InChI=1S/C17H16N4O4S/c22-16(18-10-11-5-8-24-19-11)15-4-3-14(26-15)13-2-1-7-21(13)17(23)12-6-9-25-20-12/h3-6,8-9,13H,1-2,7,10H2,(H,18,22)
• InChIKey: YYERXEXBXUKMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-[1-(3-isoxazolylcarbonyl)-2-pyrrolidinyl]-N-(3-isoxazolylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.676072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5017991
• LogD (pH = 7.4): 1.501799
• Log P: 1.5017992
• Molar Refractivity: 94.0051 cm^3
• Polarizability: 34.506596 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -2.27
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 5