1-[(dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane

• ChemBase ID: 271365
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: n1c(oc(c1C)C)CN1CCCNCC1
• Canonical SMILES: Cc1oc(nc1C)CN1CCNCCC1
• InChI: InChI=1S/C11H19N3O/c1-9-10(2)15-11(13-9)8-14-6-3-4-12-5-7-14/h12H,3-8H2,1-2H3
• InChIKey: IMGDFWRPFCHFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane
• Synonyms: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD12814189
• PubChem SID: 164327275
• PubChem CID: 53532524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.744308
• LogD (pH = 7.4): -2.7343326
• Log P: -0.21533671
• Molar Refractivity: 59.9991 cm^3
• Polarizability: 23.206764 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%