2-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 250661
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(C(=O)N2CCOCC2)Oc2c(NC1)cccc2
• Canonical SMILES: O=C(C1CNc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C13H16N2O3/c16-13(15-5-7-17-8-6-15)12-9-14-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2
• InChIKey: VOOLCSDQKDNYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 2-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD07366465
• PubChem SID: 164306571
• PubChem CID: 16226793

CALCULATED PROPERTIES

• Acid pKa: 14.559547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21196684
• LogD (pH = 7.4): 0.22846194
• Log P: 0.2286764
• Molar Refractivity: 67.266 cm^3
• Polarizability: 25.50722 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%