5-{[(2-ethoxyphenyl)methyl](2-hydroxyethyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 835943
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c(OCC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]cnc1C(=O)O)Cc1ccccc1OCC
• InChI: InChI=1S/C16H19N3O5/c1-2-24-12-6-4-3-5-11(12)9-19(7-8-20)15(21)13-14(16(22)23)18-10-17-13/h3-6,10,20H,2,7-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: XWCDQFSNUCQBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-ethoxyphenyl)methyl](2-hydroxyethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[(2-ethoxyphenyl)methyl](2-hydroxyethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[(2-ethoxybenzyl)(2-hydroxyethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.325112
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.364918
• LogD (pH = 7.4): -2.7616935
• Log P: -0.050583463
• Molar Refractivity: 86.763 cm^3
• Polarizability: 32.520092 Å^3
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.8
• LOG S: -2.31
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 8