2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 433452
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)n1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N2O5/c1-23-17-11-14(12-18(24-2)19(17)25-3)22-7-6-21-20(22)13-4-5-15-16(10-13)27-9-8-26-15/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: WDCOWZOOKAYXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3714576
• LogD (pH = 7.4): 2.790513
• Log P: 2.8012993
• 摩尔折射率: 119.455 cm^3
• 极化性: 39.540268 Å^3
• 极化表面积: 63.97 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: 4.03
• LOG S: -5.33
• 极化表面积: 63.97 Å^2
• 可自由旋转的化学键: 5