N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)cyclopropanecarboxamide hydrochloride

• ChemBase ID: 37831
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: C1C(C1)C(=O)N(Cc1ccc2c(c1)CNCCO2)c1ccccc1.Cl
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccc2c(c1)CNCCO2)C1CC1.Cl
• InChI: InChI=1S/C20H22N2O2.ClH/c23-20(16-7-8-16)22(18-4-2-1-3-5-18)14-15-6-9-19-17(12-15)13-21-10-11-24-19;/h1-6,9,12,16,21H,7-8,10-11,13-14H2;1H
• InChIKey: WCTVHQNOAACRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)cyclopropanecarboxamide hydrochloride
• IUPAC Traditional name: N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)cyclopropanecarboxamide hydrochloride
• Synonyms: N-Phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)cyclopropanecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD12028343
• PubChem SID: 161001138
• PubChem CID: 46737029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14538532
• LogD (pH = 7.4): 1.4283596
• Log P: 2.8084443
• Molar Refractivity: 93.7909 cm^3
• Polarizability: 36.59415 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false