N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 332968
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C22H28N4O4/c1-3-17-13-18(30-25-17)15-24-21(27)14-19-22(28)23-10-12-26(19)11-6-8-16-7-4-5-9-20(16)29-2/h4-9,13,19H,3,10-12,14-15H2,1-2H3,(H,23,28)(H,24,27)/b8-6+
• InChIKey: SRAWPHHVVJBEAC-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.16
• LOG S: -2.56

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.072127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89135695
• LogD (pH = 7.4): 1.266999
• Log P: 1.2746903
• Molar Refractivity: 114.6157 cm^3
• Polarizability: 43.50702 Å^3
• Polar Surface Area: 96.7 Å^2