4-(4,6-dimethoxypyrimidin-2-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 524439
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(nc(cc(n1)OC)OC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O3/c1-18-8-5-9(19-2)16-10(15-8)17-3-4-20-7(6-17)11(12,13)14/h5,7H,3-4,6H2,1-2H3
• InChIKey: SRDVCJVOXHDIMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4828415
• LogD (pH = 7.4): 2.5061946
• Log P: 2.5065007
• 摩尔折射率: 64.8451 cm^3
• 极化性: 23.516235 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.04
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4