8-amino-3,3-dimethyl-5-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 118389
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: N1(C(=O)C(COc2c1ccc(c2)N)(C)C)CC=C
• Canonical SMILES: C=CCN1c2ccc(cc2OCC(C1=O)(C)C)N
• InChI: InChI=1S/C14H18N2O2/c1-4-7-16-11-6-5-10(15)8-12(11)18-9-14(2,3)13(16)17/h4-6,8H,1,7,9,15H2,2-3H3
• InChIKey: PRLKTNLLHPKHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987125
• PubChem SID: 162098665
• PubChem CID: 44116897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8512601
• LogD (pH = 7.4): 1.8569442
• Log P: 1.8570172
• Molar Refractivity: 71.579 cm^3
• Polarizability: 27.101034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.711

Product Information

• Purity: 95+%