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

• ChemBase编号: 376954
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 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

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7183706
• LogD (pH = 7.4): 2.4859982
• Log P: 3.2188995
• 摩尔折射率: 84.8811 cm^3
• 极化性: 31.854237 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: 3.86
• LOG S: -4.01
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8