2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase ID: 512517
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCOC(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCOC(C)C
• InChI: InChI=1S/C21H31N3O4/c1-16(2)28-14-11-22-20(25)15-18-21(26)23-10-13-24(18)12-6-8-17-7-4-5-9-19(17)27-3/h4-9,16,18H,10-15H2,1-3H3,(H,22,25)(H,23,26)/b8-6+
• InChIKey: QACHOOXZNFZLRC-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2-isopropoxyethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.66
• LOG S: -2.22
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 109.6761 cm^3
• Polarizability: 42.373383 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.798378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70330375
• LogD (pH = 7.4): 1.1500931
• Log P: 1.1601721