5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide

• ChemBase ID: 848859
• Molecular Formular: C18H17N3O3S2
• Molecular Mass: 387.47588
• Monoisotopic Mass: 387.07113342
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3nccs3)cc2)CCC1)c1c(cco1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1occc1C)Nc1nccs1
• InChI: InChI=1S/C18H17N3O3S2/c1-11-6-9-24-15(11)17(23)21-8-2-3-12(21)13-4-5-14(26-13)16(22)20-18-19-7-10-25-18/h4-7,9-10,12H,2-3,8H2,1H3,(H,19,20,22)
• InChIKey: QRNJJAGLDRTSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• Synonyms: 5-[1-(3-methyl-2-furoyl)-2-pyrrolidinyl]-N-1,3-thiazol-2-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3145275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.515185
• LogD (pH = 7.4): 3.5146902
• Log P: 3.5151923
• Molar Refractivity: 101.0749 cm^3
• Polarizability: 37.21783 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.2
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4