methyl 2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 193298
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(c(NC(=O)NCc2ccc(cc2)OC)cccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C17H18N2O4/c1-22-13-9-7-12(8-10-13)11-18-17(21)19-15-6-4-3-5-14(15)16(20)23-2/h3-10H,11H2,1-2H3,(H2,18,19,21)
• InChIKey: YHSBXUZIWLODAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)benzoate

Database IDs

• PubChem SID: 164249208
• PubChem CID: 906502

CALCULATED PROPERTIES

• Acid pKa: 11.909523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3213654
• LogD (pH = 7.4): 3.3213527
• Log P: 3.3213656
• Molar Refractivity: 87.5955 cm^3
• Polarizability: 32.88524 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds