N-(5-acetyl-2-methoxyphenyl)-1-benzoxepine-4-carboxamide

• ChemBase ID: 220549
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: C(=O)(C1=Cc2c(OC=C1)cccc2)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C1=Cc2ccccc2OC=C1)C(=O)C
• InChI: InChI=1S/C20H17NO4/c1-13(22)14-7-8-19(24-2)17(12-14)21-20(23)16-9-10-25-18-6-4-3-5-15(18)11-16/h3-12H,1-2H3,(H,21,23)
• InChIKey: WKOAJJPNGNBMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-2-methoxyphenyl)-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(5-acetyl-2-methoxyphenyl)-1-benzoxepine-4-carboxamide

Database IDs

• PubChem SID: 164276459
• PubChem CID: 16648767

CALCULATED PROPERTIES

• Acid pKa: 12.175199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7466896
• LogD (pH = 7.4): 2.746683
• Log P: 2.7466898
• Molar Refractivity: 97.385 cm^3
• Polarizability: 36.112587 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