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

• ChemBase编号: 762862
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: C(c1nc(ncc1)OC(CN1CCOCC1)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C15H20F3N3O2/c1-2-3-4-12(11-21-7-9-22-10-8-21)23-14-19-6-5-13(20-14)15(16,17)18/h2,5-6,12H,1,3-4,7-11H2
• InChIKey: ONPVBEWGWPECAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)morpholine
• IUPAC传统名: 4-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)morpholine
• 别名: 4-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0210218
• LogD (pH = 7.4): 3.0941083
• Log P: 3.1589398
• 摩尔折射率: 80.0157 cm^3
• 极化性: 30.039509 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.8
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8