5-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-imidazol-2-yl}-2-ethyl-4-methyl-1H-imidazole

• ChemBase编号: 424082
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n(ccn2)CCC2Oc3c(OC2)cccc3)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-17-21-13(2)18(22-17)19-20-9-11-23(19)10-8-14-12-24-15-6-4-5-7-16(15)25-14/h4-7,9,11,14H,3,8,10,12H2,1-2H3,(H,21,22)
• InChIKey: GFZPRYVMIGKOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-imidazol-2-yl}-2-ethyl-4-methyl-1H-imidazole
• IUPAC传统名: 4-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]imidazol-2-yl}-2-ethyl-5-methyl-3H-imidazole
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.543121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5377115
• LogD (pH = 7.4): 2.268588
• Log P: 2.2943041
• 摩尔折射率: 105.0845 cm^3
• 极化性: 37.092133 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5