2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethoxy-1,3,5-triazine

• ChemBase编号: 404920
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: n1c(nc(nc1OC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1nc(OC)nc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H13N3O4/c1-17-12-14-11(15-13(16-12)18-2)8-3-4-9-10(7-8)20-6-5-19-9/h3-4,7H,5-6H2,1-2H3
• InChIKey: WNWZLQUHORDOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4483633
• LogD (pH = 7.4): 2.448364
• Log P: 2.448364
• 摩尔折射率: 81.7085 cm^3
• 极化性: 27.336952 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.64
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3