1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane

• ChemBase ID: 601026
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(CC(Oc2nccnc2)CCC=C)CCN(CCC1)C
• Canonical SMILES: C=CCCC(Oc1nccnc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C16H26N4O/c1-3-4-6-15(21-16-13-17-7-8-18-16)14-20-10-5-9-19(2)11-12-20/h3,7-8,13,15H,1,4-6,9-12,14H2,2H3
• InChIKey: XNJFHBQTXHRJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane
• Synonyms: 1-methyl-4-[2-(pyrazin-2-yloxy)hex-5-en-1-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9807047
• LogD (pH = 7.4): -0.3474465
• Log P: 1.4246578
• Molar Refractivity: 85.6444 cm^3
• Polarizability: 33.40219 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -2.19
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7