5-(2-fluorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 398897
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(c1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C19H19FN4O/c1-14-7-9-15(10-8-14)25-12-11-24(2)19-22-18(13-21-23-19)16-5-3-4-6-17(16)20/h3-10,13H,11-12H2,1-2H3
• InChIKey: SZAAUTWQSZBJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-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): 4.190019
• LogD (pH = 7.4): 4.190044
• Log P: 4.190044
• 摩尔折射率: 97.5342 cm^3
• 极化性: 36.963287 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.7
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6