4-[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]-1,4-oxazepane

• ChemBase ID: 531789
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(ncccn1)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncccn1)CN1CCOCCC1
• InChI: InChI=1S/C15H23N3O2/c1-2-3-6-14(20-15-16-7-4-8-17-15)13-18-9-5-11-19-12-10-18/h2,4,7-8,14H,1,3,5-6,9-13H2
• InChIKey: XYYMSGCUDWNSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60821027
• LogD (pH = 7.4): 1.1639832
• Log P: 1.9552008
• Molar Refractivity: 79.2794 cm^3
• Polarizability: 30.728724 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: 2.89
• LOG S: -2.68
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7