methyl 3-(1-benzoxepine-4-amido)benzoate

• ChemBase ID: 220599
• Molecular Formular: C19H15NO4
• Molecular Mass: 321.3267
• Monoisotopic Mass: 321.10010797
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C19H15NO4/c1-23-19(22)15-6-4-7-16(12-15)20-18(21)14-9-10-24-17-8-3-2-5-13(17)11-14/h2-12H,1H3,(H,20,21)
• InChIKey: VABPAMLTMILQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-benzoxepine-4-amido)benzoate
• IUPAC Traditional name: methyl 3-(1-benzoxepine-4-amido)benzoate

Database IDs

• PubChem SID: 164276509
• PubChem CID: 17015399

CALCULATED PROPERTIES

• Acid pKa: 13.547981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3501904
• LogD (pH = 7.4): 3.3501902
• Log P: 3.3501904
• Molar Refractivity: 92.5443 cm^3
• Polarizability: 34.279392 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds