2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 403426
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(CC(c2c(ccc(c2)OC)OC)CC1)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ncc[nH]1)OC
• InChI: InChI=1S/C16H21N3O2/c1-20-13-3-4-15(21-2)14(9-13)12-5-8-19(10-12)11-16-17-6-7-18-16/h3-4,6-7,9,12H,5,8,10-11H2,1-2H3,(H,17,18)
• InChIKey: JJPROTKCEIQOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• 别名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.618483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16304597
• LogD (pH = 7.4): 1.2223961
• Log P: 1.4585707
• 摩尔折射率: 81.9165 cm^3
• 极化性: 31.695782 Å^3
• 极化表面积: 50.38 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: 1.6
• LOG S: -1.66
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5