2-(3-chloro-4,5-diethoxyphenyl)-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 858854
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(ccn1)C1CCNC1)c1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(cc(c1OCC)Cl)c1nccn1C1CCNC1
• InChI: InChI=1S/C17H22ClN3O2/c1-3-22-15-10-12(9-14(18)16(15)23-4-2)17-20-7-8-21(17)13-5-6-19-11-13/h7-10,13,19H,3-6,11H2,1-2H3
• InChIKey: WRMMWJAKNIUXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4,5-diethoxyphenyl)-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 2-(3-chloro-4,5-diethoxyphenyl)-1-(pyrrolidin-3-yl)imidazole
• 别名: 2-(3-chloro-4,5-diethoxyphenyl)-1-pyrrolidin-3-yl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0650612
• LogD (pH = 7.4): -0.38006833
• Log P: 2.6893387
• 摩尔折射率: 101.5305 cm^3
• 极化性: 36.099052 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.71
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6