1-(2-methoxybenzoyl)-1,4-diazepane

• ChemBase ID: 262364
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1c(OC)cccc1)N1CCCNCC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCNCCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-12-6-3-2-5-11(12)13(16)15-9-4-7-14-8-10-15/h2-3,5-6,14H,4,7-10H2,1H3
• InChIKey: KUZKJSCFVYVXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-1,4-diazepane
• Synonyms: 1-[(2-methoxyphenyl)carbonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD05879251
• PubChem SID: 164318274
• PubChem CID: 16776235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2413077
• LogD (pH = 7.4): -0.60842186
• Log P: 0.63759834
• Molar Refractivity: 67.0138 cm^3
• Polarizability: 25.683817 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%