3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazine

• ChemBase编号: 465943
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(oc(c1)C)C)c1nc(N2CC(c3c(ccc(c3)OC)OC)CC2)nnc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nncc(n1)c1cc(oc1C)C)OC
• InChI: InChI=1S/C21H24N4O3/c1-13-9-17(14(2)28-13)19-11-22-24-21(23-19)25-8-7-15(12-25)18-10-16(26-3)5-6-20(18)27-4/h5-6,9-11,15H,7-8,12H2,1-4H3
• InChIKey: FDXGNCPDEDTUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazine
• IUPAC传统名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazine
• 别名: 3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-5-(2,5-dimethyl-3-furyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0184383
• LogD (pH = 7.4): 3.0184705
• Log P: 3.018471
• 摩尔折射率: 109.5712 cm^3
• 极化性: 41.33938 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.28
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 3