1-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 695144
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(=O)COC)CCN(C/C(=C/c2occc2)/C)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C16H24N2O3/c1-14(11-15-5-3-10-21-15)12-17-6-4-7-18(9-8-17)16(19)13-20-2/h3,5,10-11H,4,6-9,12-13H2,1-2H3/b14-11+
• InChIKey: LATNFWCRAAKCAK-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 83.2323 cm^3
• Polarizability: 31.827919 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.82484
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.93223345
• LogD (pH = 7.4): 0.56815696
• Log P: 0.7880183

供应商提供(Chembridge)

• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -2.67