4-[(2-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 50441
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)CCNCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNCCC1=O
• InChI: InChI=1S/C13H18N2O2/c1-17-12-5-3-2-4-11(12)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3
• InChIKey: GJOLJWHRMUWPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-methoxyphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-Methoxybenzyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13563004
• PubChem SID: 162055204
• PubChem CID: 53409878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9975818
• LogD (pH = 7.4): -0.26545686
• Log P: 0.557804
• Molar Refractivity: 66.1998 cm^3
• Polarizability: 25.896244 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false