5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 458581
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1ccc(cc1)Oc1ccccc1)C)OC
• InChI: InChI=1S/C25H24N4O3/c1-29(17-18-12-14-20(15-13-18)32-19-8-5-4-6-9-19)25-27-21(16-26-28-25)24-22(30-2)10-7-11-23(24)31-3/h4-16H,17H2,1-3H3
• InChIKey: UROQFTMBVDPQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4-phenoxybenzyl)-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): 4.7992744
• LogD (pH = 7.4): 4.7992887
• Log P: 4.7992887
• 摩尔折射率: 125.5042 cm^3
• 极化性: 48.407696 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.31
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 6