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

• ChemBase ID: 540367
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H26N4O3S/c1-24(15-19-22-10-13-29-19)20(26)14-17-21(27)23-9-12-25(17)11-5-7-16-6-3-4-8-18(16)28-2/h3-8,10,13,17H,9,11-12,14-15H2,1-2H3,(H,23,27)/b7-5+
• InChIKey: UPMBHPINDCSGRK-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68441993
• LogD (pH = 7.4): 1.104733
• Log P: 1.113873
• Molar Refractivity: 113.5099 cm^3
• Polarizability: 43.53918 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.03
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7