4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-methylpiperazin-2-one

• ChemBase ID: 613114
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)C(C(=O)NCC1)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCNC(=O)C1C
• InChI: InChI=1S/C17H22N2O4/c1-4-10-23-14-7-6-13(11-15(14)22-5-2)17(21)19-9-8-18-16(20)12(19)3/h4,6-7,11-12H,1,5,8-10H2,2-3H3,(H,18,20)
• InChIKey: PIKULIHXMXSBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-methylpiperazin-2-one
• Synonyms: 4-[4-(allyloxy)-3-ethoxybenzoyl]-3-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3359095
• LogD (pH = 7.4): 1.3359091
• Log P: 1.3359096
• Molar Refractivity: 87.0959 cm^3
• Polarizability: 33.192017 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.47
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6