methyl 2-(7-bromo-1-benzoxepine-4-amido)benzoate

• ChemBase ID: 220579
• Molecular Formular: C19H14BrNO4
• Molecular Mass: 400.22276
• Monoisotopic Mass: 399.01061993
• SMILES: C1(=Cc2c(OC=C1)ccc(c2)Br)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C1=Cc2cc(Br)ccc2OC=C1
• InChI: InChI=1S/C19H14BrNO4/c1-24-19(23)15-4-2-3-5-16(15)21-18(22)12-8-9-25-17-7-6-14(20)11-13(17)10-12/h2-11H,1H3,(H,21,22)
• InChIKey: NBQJWGVKTRHBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-bromo-1-benzoxepine-4-amido)benzoate
• IUPAC Traditional name: methyl 2-(7-bromo-1-benzoxepine-4-amido)benzoate

Database IDs

• PubChem SID: 164276489
• PubChem CID: 17015436

CALCULATED PROPERTIES

• Acid pKa: 12.270969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.768943
• LogD (pH = 7.4): 4.7689376
• Log P: 4.7689433
• Molar Refractivity: 100.1671 cm^3
• Polarizability: 37.064365 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