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

• ChemBase ID: 118398
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)C(COc2c1cc(N)cc2)(C)C)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)C(C)(C)COc2c1cc(N)cc2)C
• InChI: InChI=1S/C16H24N2O2/c1-11(2)7-8-18-13-9-12(17)5-6-14(13)20-10-16(3,4)15(18)19/h5-6,9,11H,7-8,10,17H2,1-4H3
• InChIKey: PXNREBVHHSMWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987134
• PubChem SID: 162089786
• PubChem CID: 44116906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.667804
• LogD (pH = 7.4): 2.735746
• Log P: 2.7366855
• Molar Refractivity: 80.8385 cm^3
• Polarizability: 31.025427 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.804

Product Information

• Purity: 95+%