5-(2-ethoxyphenyl)-4-phenyl-1-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-1H-imidazole

• ChemBase编号: 377939
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(CC1)CC=C)c1c(OCC)cccc1
• Canonical SMILES: C=CCN1CCC(C1)Cn1cnc(c1c1ccccc1OCC)c1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-3-15-27-16-14-20(17-27)18-28-19-26-24(21-10-6-5-7-11-21)25(28)22-12-8-9-13-23(22)29-4-2/h3,5-13,19-20H,1,4,14-18H2,2H3
• InChIKey: XPEOKIAFGFWFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxyphenyl)-4-phenyl-1-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-1H-imidazole
• IUPAC传统名: 5-(2-ethoxyphenyl)-4-phenyl-1-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}imidazole
• 别名: 1-[(1-allylpyrrolidin-3-yl)methyl]-5-(2-ethoxyphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2192111
• LogD (pH = 7.4): 2.661981
• Log P: 4.6935353
• 摩尔折射率: 119.6312 cm^3
• 极化性: 48.7832 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.68
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8