1-(3-methoxybenzoyl)-1,4-diazepane

• ChemBase ID: 262323
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N1CCCNCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-12-5-2-4-11(10-12)13(16)15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9H2,1H3
• InChIKey: MAHXDCGMPNUTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-1,4-diazepane
• Synonyms: 1-[(3-methoxyphenyl)carbonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD09048369
• PubChem SID: 164318233
• PubChem CID: 16775938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.241308
• LogD (pH = 7.4): -0.6084223
• Log P: 0.63759834
• Molar Refractivity: 67.0138 cm^3
• Polarizability: 25.681738 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%