2-(2-ethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetic acid

• ChemBase ID: 445430
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C(=O)(N1CCN(C(c2c(OCC)cccc2)C(=O)O)CC1)c1occc1
• Canonical SMILES: CCOc1ccccc1C(N1CCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-2-25-15-7-4-3-6-14(15)17(19(23)24)20-9-11-21(12-10-20)18(22)16-8-5-13-26-16/h3-8,13,17H,2,9-12H2,1H3,(H,23,24)
• InChIKey: SOYJKJMZFHUPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (2-ethoxyphenyl)[4-(furan-2-carbonyl)piperazin-1-yl]acetic acid
• Synonyms: (2-ethoxyphenyl)[4-(2-furoyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0567367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22644496
• LogD (pH = 7.4): -1.3358891
• Log P: 0.744972
• Molar Refractivity: 95.0251 cm^3
• Polarizability: 36.39133 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -6.02
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6