1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 428353
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H20N4O2/c1-15-23-11-18(25-15)22-21(16-7-3-2-4-8-16)24-14-26(22)12-17-13-27-19-9-5-6-10-20(19)28-17/h2-11,14,17H,12-13H2,1H3,(H,23,25)
• InChIKey: CGIPPPZCMVCREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3'-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.652655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7711432
• LogD (pH = 7.4): 3.423896
• Log P: 3.4438195
• 摩尔折射率: 105.4275 cm^3
• 极化性: 43.328377 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.15
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4