2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 567376
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1occc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O4/c1-2-26-16-7-5-15(6-8-16)14-23-10-9-21-20(25)18(23)12-19(24)22-13-17-4-3-11-27-17/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: PATWRQHLJVHBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.23206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24326713
• LogD (pH = 7.4): 0.94257224
• Log P: 0.9653766
• Molar Refractivity: 100.8987 cm^3
• Polarizability: 39.106533 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.51
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8