2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}quinoxaline

• ChemBase ID: 446336
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)cnc2c1cccc2
• Canonical SMILES: C=CCCC(Oc1cnc2c(n1)cccc2)CN1CCOCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-3-7-16(15-22-10-6-12-23-13-11-22)24-19-14-20-17-8-4-5-9-18(17)21-19/h2,4-5,8-9,14,16H,1,3,6-7,10-13,15H2
• InChIKey: ZYELLUGZOUBPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}quinoxaline
• IUPAC Traditional name: 2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}quinoxaline
• Synonyms: 2-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.38921174
• LogD (pH = 7.4): 2.1601045
• Log P: 3.1202152
• Molar Refractivity: 94.375 cm^3
• Polarizability: 38.262165 Å^3
• Polar Surface Area: 47.48 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: 4.42
• LOG S: -4.35
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7