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

• ChemBase ID: 733104
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C21H31N3O4/c1-3-28-15-7-11-22-20(25)16-18-21(26)23-12-14-24(18)13-6-9-17-8-4-5-10-19(17)27-2/h4-6,8-10,18H,3,7,11-16H2,1-2H3,(H,22,25)(H,23,26)/b9-6+
• InChIKey: FYTCETNFCUMYME-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3466883
• LogD (pH = 7.4): 0.7934782
• Log P: 0.8035568
• Molar Refractivity: 110.1227 cm^3
• Polarizability: 42.373383 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -2.18
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8