4-(3-methylbut-2-en-1-yl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 636056
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: C(C(=O)N1OCCC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCCO1)C
• InChI: InChI=1S/C14H23N3O3/c1-11(2)4-7-16-8-5-15-14(19)12(16)10-13(18)17-6-3-9-20-17/h4,12H,3,5-10H2,1-2H3,(H,15,19)
• InChIKey: XQTYQCJVIUIRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbut-2-en-1-yl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(3-methylbut-2-en-1-yl)-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 3-[2-(2-isoxazolidinyl)-2-oxoethyl]-4-(3-methyl-2-buten-1-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99996275
• LogD (pH = 7.4): -0.1532885
• Log P: -0.11849305
• Molar Refractivity: 76.3323 cm^3
• Polarizability: 29.481785 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -0.32
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4