2,4-dimethoxy-6-(2-methoxy-5-methylphenyl)-1,3,5-triazine

• ChemBase编号: 514950
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(nc(nc(n1)OC)OC)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1nc(OC)nc(n1)c1cc(C)ccc1OC
• InChI: InChI=1S/C13H15N3O3/c1-8-5-6-10(17-2)9(7-8)11-14-12(18-3)16-13(15-11)19-4/h5-7H,1-4H3
• InChIKey: RTHROINZQNWAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-(2-methoxy-5-methylphenyl)-1,3,5-triazine
• IUPAC传统名: 2,4-dimethoxy-6-(2-methoxy-5-methylphenyl)-1,3,5-triazine
• 别名: 2,4-dimethoxy-6-(2-methoxy-5-methylphenyl)-1,3,5-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3177805
• LogD (pH = 7.4): 3.3177807
• Log P: 3.3177807
• 摩尔折射率: 82.2555 cm^3
• 极化性: 27.279043 Å^3
• 极化表面积: 66.36 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.04
• 极化表面积: 66.36 Å^2
• 可自由旋转的化学键: 4