4-(6-phenylpyridazin-3-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 662172
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: C(C1CN(c2nnc(cc2)c2ccccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)c1ccc(nn1)c1ccccc1)(F)F
• InChI: InChI=1S/C15H14F3N3O/c16-15(17,18)13-10-21(8-9-22-13)14-7-6-12(19-20-14)11-4-2-1-3-5-11/h1-7,13H,8-10H2
• InChIKey: OFKYOVXSEQLLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-phenylpyridazin-3-yl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(6-phenylpyridazin-3-yl)-2-(trifluoromethyl)morpholine
• 别名: 4-(6-phenylpyridazin-3-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3026536
• LogD (pH = 7.4): 3.307679
• Log P: 3.3077433
• 摩尔折射率: 77.4655 cm^3
• 极化性: 28.990059 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.26
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3