1-(4-bromobenzoyl)-4-(2-methoxyethyl)-1,4-diazepane

• ChemBase ID: 242448
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: C(=O)(N1CCN(CCC1)CCOC)c1ccc(cc1)Br
• Canonical SMILES: COCCN1CCCN(CC1)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H21BrN2O2/c1-20-12-11-17-7-2-8-18(10-9-17)15(19)13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3
• InChIKey: QCMNBHNDFWZEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)-4-(2-methoxyethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-bromobenzoyl)-4-(2-methoxyethyl)-1,4-diazepane
• Synonyms: 1-(4-bromobenzoyl)-4-(2-methoxyethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD22566048
• PubChem SID: 164298358
• PubChem CID: 60775330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35139894
• LogD (pH = 7.4): 1.3731782
• Log P: 1.9000946
• Molar Refractivity: 84.5116 cm^3
• Polarizability: 32.15538 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%