N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 379030
• Molecular Formular: C17H27N3O5
• Molecular Mass: 353.41338
• Monoisotopic Mass: 353.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1oc(cc1)C
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)(CO)CO
• InChI: InChI=1S/C17H27N3O5/c1-3-17(10-21,11-22)19-15(23)8-14-16(24)18-6-7-20(14)9-13-5-4-12(2)25-13/h4-5,14,21-22H,3,6-11H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: IBKLIVPOUZXOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.766427
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8712468
• LogD (pH = 7.4): -1.2918026
• Log P: -1.2760098
• Molar Refractivity: 91.641 cm^3
• Polarizability: 35.596485 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.89
• LOG S: -2.33
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 8