4-[3-(1-methoxyethyl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 354152
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: n1c(nc(c(c1c1cc(C(OC)C)ccc1)C)C)C(F)(F)F
• Canonical SMILES: COC(c1cccc(c1)c1nc(nc(c1C)C)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O/c1-9-10(2)20-15(16(17,18)19)21-14(9)13-7-5-6-12(8-13)11(3)22-4/h5-8,11H,1-4H3
• InChIKey: OIDDOUFZMOUQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxyethyl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[3-(1-methoxyethyl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-[3-(1-methoxyethyl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.586576
• LogD (pH = 7.4): 4.586576
• Log P: 4.586576
• 摩尔折射率: 78.7397 cm^3
• 极化性: 30.199377 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.44
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3