5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 607485
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C18H23FN4O2/c1-23(8-5-13-6-9-25-10-7-13)18-21-16(12-20-22-18)14-3-4-17(24-2)15(19)11-14/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: AOPKBAKMZKDBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6631954
• LogD (pH = 7.4): 2.6633022
• Log P: 2.6633036
• 摩尔折射率: 96.3755 cm^3
• 极化性: 36.622375 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.62
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5