2-(2,3-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 834368
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c2c(c(OC)ccc2)OC)n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CCC1CCCN1C
• InChI: InChI=1S/C18H25N3O2/c1-20-11-5-6-14(20)9-12-21-13-10-19-18(21)15-7-4-8-16(22-2)17(15)23-3/h4,7-8,10,13-14H,5-6,9,11-12H2,1-3H3
• InChIKey: DJSQEOIRDZLKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazole
• 别名: 2-(2,3-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.29
• 极化表面积: 39.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4210099
• LogD (pH = 7.4): -0.1720688
• Log P: 2.3320484
• 摩尔折射率: 102.0332 cm^3
• 极化性: 36.061054 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6