2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 747144
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCSc1nccn1C
• InChI: InChI=1S/C17H23N5O3S/c1-21-6-3-20-17(21)26-9-5-18-15(23)10-14-16(24)19-4-7-22(14)11-13-2-8-25-12-13/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3,(H,18,23)(H,19,24)
• InChIKey: BGTZKZSLSPJJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6681724
• LogD (pH = 7.4): 0.06387259
• Log P: 0.08147434
• Molar Refractivity: 99.5727 cm^3
• Polarizability: 38.271736 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -1.45
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 8