N-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 377591
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)N(CCOc1ccccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc(c1)C(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C19H17F3N4O/c1-26(10-11-27-16-8-3-2-4-9-16)18-24-17(13-23-25-18)14-6-5-7-15(12-14)19(20,21)22/h2-9,12-13H,10-11H2,1H3
• InChIKey: QXYZXFJURAQNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.411675
• LogD (pH = 7.4): 4.411768
• Log P: 4.4117694
• 摩尔折射率: 98.2503 cm^3
• 极化性: 36.509327 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.58
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6