3-(2-{2-[(4-methylphenyl)carbamoyl]acetamido}ethoxy)benzoic acid

• ChemBase ID: 343444
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(CC(=O)NCCOc1cc(C(=O)O)ccc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13-5-7-15(8-6-13)21-18(23)12-17(22)20-9-10-26-16-4-2-3-14(11-16)19(24)25/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: BJISJQCLUYFSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[(4-methylphenyl)carbamoyl]acetamido}ethoxy)benzoic acid
• IUPAC Traditional name: 3-(2-{2-[(4-methylphenyl)carbamoyl]acetamido}ethoxy)benzoic acid
• Synonyms: 3-[2-({3-[(4-methylphenyl)amino]-3-oxopropanoyl}amino)ethoxy]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8382463
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.66970676
• LogD (pH = 7.4): -0.9094285
• Log P: 2.334972
• Molar Refractivity: 96.8336 cm^3
• Polarizability: 36.34003 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.9
• LOG S: -4.28
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8