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

• ChemBase编号: 448146
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(cnc1)C)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1cncn1C
• InChI: InChI=1S/C17H23N3O2/c1-19-12-18-9-14(19)11-20-8-7-13(10-20)15-5-4-6-16(21-2)17(15)22-3/h4-6,9,12-13H,7-8,10-11H2,1-3H3
• InChIKey: IDWUUXHVPPZTTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9832206
• LogD (pH = 7.4): 0.66308165
• Log P: 1.5290815
• 摩尔折射率: 87.3637 cm^3
• 极化性: 33.457756 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 0.86
• LOG S: -1.12
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5