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

• ChemBase ID: 855020
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: N1(C(=O)COC)CCN(C/C=C/CCC)CCC1
• Canonical SMILES: CCC/C=C/CN1CCCN(CC1)C(=O)COC
• InChI: InChI=1S/C14H26N2O2/c1-3-4-5-6-8-15-9-7-10-16(12-11-15)14(17)13-18-2/h5-6H,3-4,7-13H2,1-2H3/b6-5+
• InChIKey: PPZSRKFLPPMLKX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9797824
• LogD (pH = 7.4): 0.71170455
• Log P: 1.1570437
• Molar Refractivity: 75.6664 cm^3
• Polarizability: 28.970762 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -2.92
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6