ethyl 2-(1-benzoxepine-4-amido)benzoate

• ChemBase ID: 220651
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: C(=O)(C1=Cc2c(OC=C1)cccc2)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C20H17NO4/c1-2-24-20(23)16-8-4-5-9-17(16)21-19(22)15-11-12-25-18-10-6-3-7-14(18)13-15/h3-13H,2H2,1H3,(H,21,22)
• InChIKey: JRVGUNMRULIEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzoxepine-4-amido)benzoate
• IUPAC Traditional name: ethyl 2-(1-benzoxepine-4-amido)benzoate

Database IDs

• PubChem SID: 164276561
• PubChem CID: 17015406

CALCULATED PROPERTIES

• Acid pKa: 12.270239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3569984
• LogD (pH = 7.4): 4.3569927
• Log P: 4.3569984
• Molar Refractivity: 97.2929 cm^3
• Polarizability: 36.121914 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds