1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 457339
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(cnc1)CCOC)c1oc(cc1)C
• Canonical SMILES: COCCn1cncc1Cn1cnc(c1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-16-8-9-19(27-16)21-20(17-6-4-3-5-7-17)23-15-25(21)13-18-12-22-14-24(18)10-11-26-2/h3-9,12,14-15H,10-11,13H2,1-2H3
• InChIKey: VOUQGFLNSPLDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-(5-methylfuran-2-yl)-4-phenylimidazole
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-(5-methyl-2-furyl)-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): 2.0561268
• LogD (pH = 7.4): 2.5614552
• Log P: 2.6412668
• 摩尔折射率: 104.6131 cm^3
• 极化性: 42.00756 Å^3
• 极化表面积: 58.01 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 7