4-{1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 346658
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c2n(cnc2c2ccccc2)CC(N2CCOCC2)(C)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C23H31N5O/c1-5-19-25-17(2)20(26-19)22-21(18-9-7-6-8-10-18)24-16-27(22)15-23(3,4)28-11-13-29-14-12-28/h6-10,16H,5,11-15H2,1-4H3,(H,25,26)
• InChIKey: VCVZPEDDGPHEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 2-ethyl-5-methyl-3'-(2-methyl-2-morpholin-4-ylpropyl)-5'-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.376877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.016236944
• LogD (pH = 7.4): 2.4292362
• Log P: 2.9325516
• 摩尔折射率: 116.3294 cm^3
• 极化性: 47.42145 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 3.2
• LOG S: -3.79
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6