4-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine

• ChemBase编号: 669522
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(n(cnc1c1ccccc1)CC(N1CCOCC1)c1ccncc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(cnc1c1ccccc1)CC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C24H28N4O/c1-19(2)16-22-24(21-6-4-3-5-7-21)26-18-28(22)17-23(20-8-10-25-11-9-20)27-12-14-29-15-13-27/h3-11,16,18,23H,12-15,17H2,1-2H3
• InChIKey: IQLGBYIHKWSZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine
• 别名: 4-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]-1-pyridin-4-ylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3636746
• LogD (pH = 7.4): 3.6803753
• Log P: 3.7649388
• 摩尔折射率: 117.4125 cm^3
• 极化性: 46.507854 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 3.67
• LOG S: -2.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6