2-(2,3-dimethoxyphenyl)-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole

• ChemBase编号: 790376
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(n(C2CC3(OC2)CCCC3)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C1COC2(C1)CCCC2
• InChI: InChI=1S/C19H24N2O3/c1-22-16-7-5-6-15(17(16)23-2)18-20-10-11-21(18)14-12-19(24-13-14)8-3-4-9-19/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3
• InChIKey: USERIKQCFPFWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-{1-oxaspiro[4.4]nonan-3-yl}imidazole
• 别名: 2-(2,3-dimethoxyphenyl)-1-(1-oxaspiro[4.4]non-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5724454
• LogD (pH = 7.4): 2.9582982
• Log P: 2.9675765
• 摩尔折射率: 101.8504 cm^3
• 极化性: 36.33314 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4