2-({[2-methoxy-5-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225427
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)Cc1ccccc1C(=O)O)OC
• InChI: InChI=1S/C18H18N2O5/c1-19-17(22)12-7-8-15(25-2)14(9-12)20-16(21)10-11-5-3-4-6-13(11)18(23)24/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: SBHVNKDMQZVTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-methoxy-5-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2-methoxy-5-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281337
• PubChem CID: 56763628

CALCULATED PROPERTIES

• Acid pKa: 3.8516068
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.032852963
• LogD (pH = 7.4): -1.6184068
• Log P: 1.619524
• Molar Refractivity: 93.3374 cm^3
• Polarizability: 34.367535 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds