2-({2-[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 840516
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1NCC(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-14-13-22(12-6-9-16-7-2-1-3-8-16)20(26)17-10-4-5-11-18(17)21-15-19(24)25/h1-11,21,23H,12-15H2,(H,24,25)/b9-6+
• InChIKey: JASHQFWCCYWALT-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]phenyl}amino)acetic acid
• Synonyms: {[2-({(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.944621
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9528912
• LogD (pH = 7.4): -0.6731554
• Log P: 2.5162864
• Molar Refractivity: 102.4317 cm^3
• Polarizability: 37.753956 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 9