4-(6-methoxypyrimidin-4-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 720508
• 分子式: C10H12F3N3O2
• 平均质量: 263.2163896
• 单一同位素质量: 263.0881613
• SMILES: C(C1CN(c2cc(ncn2)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1ncnc(c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O2/c1-17-9-4-8(14-6-15-9)16-2-3-18-7(5-16)10(11,12)13/h4,6-7H,2-3,5H2,1H3
• InChIKey: ADOOKMDREDENBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9218706
• LogD (pH = 7.4): 1.9845244
• Log P: 1.985386
• 摩尔折射率: 58.4359 cm^3
• 极化性: 20.946083 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.23
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3