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

• ChemBase ID: 648707
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-21(2)18(23)14-16-19(24)20-11-13-22(16)12-7-9-15-8-5-6-10-17(15)25-3/h5-10,16H,4,11-14H2,1-3H3,(H,20,24)/b9-7+
• InChIKey: MTYREEOMBUKGKX-VQHVLOKHSA-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-methylacetamide
• IUPAC Traditional name: N-ethyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-ethyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.1

JChem

• Rotatable Bonds: 7
• Acid pKa: 14.049256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5193052
• LogD (pH = 7.4): 1.0027696
• Log P: 1.0142486
• Molar Refractivity: 99.1105 cm^3
• Polarizability: 37.992756 Å^3
• Polar Surface Area: 61.88 Å^2
• Lipinski's Rule of Five: true