4-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane

• ChemBase ID: 376954
• Molecular Formular: C16H22F3N3O2
• Molecular Mass: 345.3599896
• Monoisotopic Mass: 345.16641162
• SMILES: C(c1nc(ncc1)OC(CN1CCCOCC1)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C(F)(F)F)CN1CCOCCC1
• InChI: InChI=1S/C16H22F3N3O2/c1-2-3-5-13(12-22-8-4-10-23-11-9-22)24-15-20-7-6-14(21-15)16(17,18)19/h2,6-7,13H,1,3-5,8-12H2
• InChIKey: IQTATVVMAAZBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7183706
• LogD (pH = 7.4): 2.4859982
• Log P: 3.2188995
• Molar Refractivity: 84.8811 cm^3
• Polarizability: 31.854237 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -4.01
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8