4-[(5-methylfuran-2-yl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 448302
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC1N(CCNC1=O)Cc1ccc(o1)C
• InChI: InChI=1S/C16H23N3O4/c1-12-2-3-13(23-12)11-19-5-4-17-16(21)14(19)10-15(20)18-6-8-22-9-7-18/h2-3,14H,4-11H2,1H3,(H,17,21)
• InChIKey: MXZNBRFDGDOSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methylfuran-2-yl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(5-methylfuran-2-yl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-[(5-methyl-2-furyl)methyl]-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.435189
• LogD (pH = 7.4): -0.7738492
• Log P: -0.7534962
• Molar Refractivity: 84.1952 cm^3
• Polarizability: 32.45931 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: 0.13
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4