2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 600341
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: n1c(csc1CCNC(=O)CC1N(Cc2cocc2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c27-20(12-19-22(28)24-9-10-26(19)13-16-7-11-29-14-16)23-8-6-21-25-18(15-30-21)17-4-2-1-3-5-17/h1-5,7,11,14-15,19H,6,8-10,12-13H2,(H,23,27)(H,24,28)
• InChIKey: WSUBZMBORZIBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2762451
• LogD (pH = 7.4): 1.8335714
• Log P: 1.8482865
• Molar Refractivity: 113.8084 cm^3
• Polarizability: 45.29679 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -2.65
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8