8-amino-5-ethyl-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 118388
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)C(COc2c1ccc(c2)N)(C)C)CC
• Canonical SMILES: CCN1c2ccc(cc2OCC(C1=O)(C)C)N
• InChI: InChI=1S/C13H18N2O2/c1-4-15-10-6-5-9(14)7-11(10)17-8-13(2,3)12(15)16/h5-7H,4,8,14H2,1-3H3
• InChIKey: LTAFAYNVUXGNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-5-ethyl-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
• IUPAC Traditional name: 8-amino-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
• Synonyms: 8-amino-5-ethyl-3,3-dimethyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one

Database IDs

• MDL Number: MFCD11987124
• PubChem SID: 162098458
• PubChem CID: 44116896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4766291
• LogD (pH = 7.4): 1.4825
• Log P: 1.4825753
• Molar Refractivity: 67.1649 cm^3
• Polarizability: 25.503359 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.39

Product Information

• Purity: 95+%