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

• ChemBase ID: 479890
• Molecular Formular: C16H25N3O5
• Molecular Mass: 339.3868
• Monoisotopic Mass: 339.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)Cc1oc(cc1)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(o1)C)(CO)C
• InChI: InChI=1S/C16H25N3O5/c1-11-3-4-12(24-11)8-19-6-5-17-15(23)13(19)7-14(22)18-16(2,9-20)10-21/h3-4,13,20-21H,5-10H2,1-2H3,(H,17,23)(H,18,22)
• InChIKey: PLVVDDWIIBAGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.780386
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3937695
• LogD (pH = 7.4): -1.8143258
• Log P: -1.7985321
• Molar Refractivity: 87.117 cm^3
• Polarizability: 33.768417 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.42
• LOG S: -1.77
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 7