1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(furan-2-yl)azepane

• ChemBase ID: 497854
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(CN2C(c3occc3)CCCCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN1CCCCCC1c1ccco1)C
• InChI: InChI=1S/C16H22N2O2/c1-12-14(13(2)20-17-12)11-18-9-5-3-4-7-15(18)16-8-6-10-19-16/h6,8,10,15H,3-5,7,9,11H2,1-2H3
• InChIKey: WJQOCYIIXHPLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09998646
• LogD (pH = 7.4): 1.6562762
• Log P: 2.749541
• Molar Refractivity: 79.2006 cm^3
• Polarizability: 29.97725 Å^3
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -2.49
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 3