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

• ChemBase ID: 516481
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: CN(C(=O)CC1N(Cc2ccc(o2)C)CCNC1=O)CCO
• InChI: InChI=1S/C15H23N3O4/c1-11-3-4-12(22-11)10-18-6-5-16-15(21)13(18)9-14(20)17(2)7-8-19/h3-4,13,19H,5-10H2,1-2H3,(H,16,21)
• InChIKey: WFVWBIMWXZDFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2-hydroxyethyl)-N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9522649
• LogD (pH = 7.4): -1.2482169
• Log P: -1.2250978
• Molar Refractivity: 81.413 cm^3
• Polarizability: 31.27359 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.45
• LOG S: -1.53
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6