1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane

• ChemBase ID: 266977
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: n1c(cc(o1)C)CN1CCCNCC1
• Canonical SMILES: Cc1onc(c1)CN1CCNCCC1
• InChI: InChI=1S/C10H17N3O/c1-9-7-10(12-14-9)8-13-5-2-3-11-4-6-13/h7,11H,2-6,8H2,1H3
• InChIKey: GJJDFSWVMGWFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170984
• PubChem SID: 164322887
• PubChem CID: 28781812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4133472
• LogD (pH = 7.4): -2.4336653
• Log P: 0.08425257
• Molar Refractivity: 56.291 cm^3
• Polarizability: 21.445105 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.12

Product Information

• Purity: 95%