2-[({3-[(methylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase ID: 225322
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-19-16(21)10-12-5-4-7-14(9-12)20-17(22)11-13-6-2-3-8-15(13)18(23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: OAMBOZIRFIEMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[(methylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[({3-[(methylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid

Database IDs

• PubChem SID: 164281232
• PubChem CID: 56763535

CALCULATED PROPERTIES

• Acid pKa: 3.8516004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10498397
• LogD (pH = 7.4): -1.4805629
• Log P: 1.7573607
• Molar Refractivity: 90.9256 cm^3
• Polarizability: 33.87091 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds