2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 820164
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1cocc1
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C15H23N3O3S/c1-22-8-2-4-16-14(19)9-13-15(20)17-5-6-18(13)10-12-3-7-21-11-12/h3,7,11,13H,2,4-6,8-10H2,1H3,(H,16,19)(H,17,20)
• InChIKey: VVNPEYDVEYYGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(methylsulfanyl)propyl]acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.442002
• LogD (pH = 7.4): 0.11529298
• Log P: 0.13000204
• Molar Refractivity: 87.0341 cm^3
• Polarizability: 33.75455 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -0.75
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7