N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 322177
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C24H27N5O4/c1-28(16-17-9-10-19-20(14-17)27-33-26-19)23(30)15-21-24(31)25-11-13-29(21)12-5-7-18-6-3-4-8-22(18)32-2/h3-10,14,21H,11-13,15-16H2,1-2H3,(H,25,31)/b7-5+
• InChIKey: BFRHHUXHPRIZMM-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2401252
• LogD (pH = 7.4): 1.7205768
• Log P: 1.7319365
• Molar Refractivity: 125.0513 cm^3
• Polarizability: 48.38707 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.25
• LOG S: -2.04
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 7