N-(furan-2-ylmethyl)-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 650049
• Molecular Formular: C18H17N3O3S2
• Molecular Mass: 387.47588
• Monoisotopic Mass: 387.07113342
• SMILES: N1(C(=O)c2ncsc2)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncsc1)NCc1ccco1
• InChI: InChI=1S/C18H17N3O3S2/c22-17(19-9-12-3-2-8-24-12)16-6-5-15(26-16)14-4-1-7-21(14)18(23)13-10-25-11-20-13/h2-3,5-6,8,10-11,14H,1,4,7,9H2,(H,19,22)
• InChIKey: ILBROMLJQQDIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(2-furylmethyl)-5-[1-(1,3-thiazol-4-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.85
• LOG S: -3.6
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 99.2426 cm^3
• Polarizability: 37.110832 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.720772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4102755
• LogD (pH = 7.4): 2.4102757
• Log P: 2.410276