2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(ethoxycarbonyl)piperazin-1-yl]acetic acid

• ChemBase ID: 540974
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(C(N2CCN(C(=O)OCC)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-2-23-17(22)19-9-7-18(8-10-19)14(16(20)21)13-5-3-4-12-6-11-24-15(12)13/h3-5,14H,2,6-11H2,1H3,(H,20,21)
• InChIKey: CEQSXUKJGFUUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(ethoxycarbonyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-yl[4-(ethoxycarbonyl)piperazin-1-yl]acetic acid
• Synonyms: 2,3-dihydro-1-benzofuran-7-yl[4-(ethoxycarbonyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1154915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0966073
• LogD (pH = 7.4): -1.508263
• Log P: -1.0858942
• Molar Refractivity: 86.8969 cm^3
• Polarizability: 33.723114 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -5.33
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5