2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(thiophen-2-yl)ethyl]acetamide

• ChemBase ID: 541838
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1sccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1cccs1
• InChI: InChI=1S/C17H21N3O3S/c21-16(18-5-3-14-2-1-9-24-14)10-15-17(22)19-6-7-20(15)11-13-4-8-23-12-13/h1-2,4,8-9,12,15H,3,5-7,10-11H2,(H,18,21)(H,19,22)
• InChIKey: KIGMAVYHTWEROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(thiophen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(thiophen-2-yl)ethyl]acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-thienyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4757771
• LogD (pH = 7.4): 1.033071
• Log P: 1.0477813
• Molar Refractivity: 91.5647 cm^3
• Polarizability: 35.27159 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -1.19
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7