7-amino-3,3-dimethyl-5-(2-methylpropyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 118397
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)C(COc2c1cc(N)cc2)(C)C)CC(C)C
• Canonical SMILES: CC(CN1c2cc(N)ccc2OCC(C1=O)(C)C)C
• InChI: InChI=1S/C15H22N2O2/c1-10(2)8-17-12-7-11(16)5-6-13(12)19-9-15(3,4)14(17)18/h5-7,10H,8-9,16H2,1-4H3
• InChIKey: LVASVZVYVODNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3,3-dimethyl-5-(2-methylpropyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
• IUPAC Traditional name: 7-amino-3,3-dimethyl-5-(2-methylpropyl)-2H-1,5-benzoxazepin-4-one
• Synonyms: 7-amino-5-isobutyl-3,3-dimethyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one

Database IDs

• MDL Number: MFCD11987133
• PubChem SID: 162098083
• PubChem CID: 44116905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3035133
• LogD (pH = 7.4): 2.3691652
• Log P: 2.3700705
• Molar Refractivity: 76.1605 cm^3
• Polarizability: 29.18396 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.362

Product Information

• Purity: 95+%