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

• ChemBase ID: 846066
• Molecular Formular: C17H17N3O2S2
• Molecular Mass: 359.46578
• Monoisotopic Mass: 359.0762188
• SMILES: s1c(C2N(Cc3occc3)CCC2)ccc1C(=O)Nc1nccs1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)Nc1nccs1
• InChI: InChI=1S/C17H17N3O2S2/c21-16(19-17-18-7-10-23-17)15-6-5-14(24-15)13-4-1-8-20(13)11-12-3-2-9-22-12/h2-3,5-7,9-10,13H,1,4,8,11H2,(H,18,19,21)
• InChIKey: KPPPDJVXWFCVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6310114
• LogD (pH = 7.4): 3.2770255
• Log P: 3.6451752
• Molar Refractivity: 95.7046 cm^3
• Polarizability: 35.90805 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.38
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5