propyl 4-(1-benzoxepine-4-amido)benzoate

• ChemBase ID: 221207
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C21H19NO4/c1-2-12-26-21(24)15-7-9-18(10-8-15)22-20(23)17-11-13-25-19-6-4-3-5-16(19)14-17/h3-11,13-14H,2,12H2,1H3,(H,22,23)
• InChIKey: SBOZAMGSHDAKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277117
• PubChem CID: 17015410

CALCULATED PROPERTIES

• Acid pKa: 13.218421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.229521
• LogD (pH = 7.4): 4.2295203
• Log P: 4.229521
• Molar Refractivity: 101.8169 cm^3
• Polarizability: 37.961224 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds