3-[2-(trifluoromethyl)morpholine-4-carbonyl]isoquinoline

• ChemBase编号: 555151
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c16-15(17,18)13-9-20(5-6-22-13)14(21)12-7-10-3-1-2-4-11(10)8-19-12/h1-4,7-8,13H,5-6,9H2
• InChIKey: ZYWIZWOAHXZFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(trifluoromethyl)morpholine-4-carbonyl]isoquinoline
• IUPAC传统名: 3-[2-(trifluoromethyl)morpholine-4-carbonyl]isoquinoline
• 别名: 3-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.225236
• LogD (pH = 7.4): 2.2252555
• Log P: 2.2252557
• 摩尔折射率: 73.0459 cm^3
• 极化性: 28.195774 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2