3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 401198
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-10-8-23(9-11(2)24-10)15-21-14(7-20-22-15)12-4-3-5-13(6-12)16(17,18)19/h3-7,10-11H,8-9H2,1-2H3/t10-,11+
• InChIKey: XBYUZXQZVPIEDT-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3822877
• LogD (pH = 7.4): 3.382368
• Log P: 3.382369
• 摩尔折射率: 85.6102 cm^3
• 极化性: 31.795368 Å^3
• 极化表面积: 51.14 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: 3.49
• LOG S: -4.83
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2