5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 516611
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)c1cc2c(OCCO2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc2c(c1)OCCO2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H20N4O2/c1-2-4-16(5-3-1)21-22(17-6-7-19-20(12-17)28-11-10-27-19)26(15-25-21)9-8-18-13-23-14-24-18/h1-7,12-15H,8-11H2,(H,23,24)
• InChIKey: AKHUDTQJLYXWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.434485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.024237
• LogD (pH = 7.4): 3.0413964
• Log P: 3.1163743
• 摩尔折射率: 106.3894 cm^3
• 极化性: 43.31555 Å^3
• 极化表面积: 64.96 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: 3.28
• LOG S: -4.71
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5