7-amino-3,3-dimethyl-5-propyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 118396
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)C(COc2c1cc(N)cc2)(C)C)CCC
• Canonical SMILES: CCCN1c2cc(N)ccc2OCC(C1=O)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-4-7-16-11-8-10(15)5-6-12(11)18-9-14(2,3)13(16)17/h5-6,8H,4,7,9,15H2,1-3H3
• InChIKey: PKILWPMXPHSQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987132
• PubChem SID: 162089785
• PubChem CID: 44116904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.940906
• LogD (pH = 7.4): 2.004227
• Log P: 2.0050976
• Molar Refractivity: 71.6889 cm^3
• Polarizability: 27.343182 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.004

Product Information

• Purity: 95+%