7-{[(4-methylphenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

• ChemBase ID: 37834
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: c1(ccc2c(c1)CNCCO2)COCc1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)COCc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C18H21NO2.ClH/c1-14-2-4-15(5-3-14)12-20-13-16-6-7-18-17(10-16)11-19-8-9-21-18;/h2-7,10,19H,8-9,11-13H2,1H3;1H
• InChIKey: HNRCKZYHYQYRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(4-methylphenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• IUPAC Traditional name: 7-{[(4-methylphenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• Synonyms: 7-{[(4-Methylbenzyl)oxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Database IDs

• MDL Number: MFCD12028349
• PubChem SID: 161001141
• PubChem CID: 46737032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36987647
• LogD (pH = 7.4): 1.950739
• Log P: 3.3160696
• Molar Refractivity: 85.0211 cm^3
• Polarizability: 33.065502 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false