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

• ChemBase ID: 533152
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC)CC(=C)C
• InChI: InChI=1S/C22H31N3O3/c1-5-24(16-17(2)3)21(26)15-19-22(27)23-12-14-25(19)13-8-10-18-9-6-7-11-20(18)28-4/h6-11,19H,2,5,12-16H2,1,3-4H3,(H,23,27)/b10-8+
• InChIKey: VNNXSJWEUGNGEF-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.507974
• LogD (pH = 7.4): 1.9779124
• Log P: 1.9888597
• Molar Refractivity: 112.5552 cm^3
• Polarizability: 43.27567 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -1.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7