N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

• ChemBase ID: 55787
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: c1(ccc2c(c1)CNCCO2)CN(c1ccc(cc1)C)C(=O)C.Cl
• Canonical SMILES: Cc1ccc(cc1)N(C(=O)C)Cc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-14-3-6-18(7-4-14)21(15(2)22)13-16-5-8-19-17(11-16)12-20-9-10-23-19;/h3-8,11,20H,9-10,12-13H2,1-2H3;1H
• InChIKey: OPHYVZZHFMLKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• Synonyms: N-(4-Methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD19103426
• PubChem SID: 162060550
• PubChem CID: 56773757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41176036
• LogD (pH = 7.4): 1.1619843
• Log P: 2.5420694
• Molar Refractivity: 91.4329 cm^3
• Polarizability: 35.404503 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