2-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 574721
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCOC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)CC1OCCOC1
• InChI: InChI=1S/C21H20N2O4/c24-21(25)18-9-5-4-8-17(18)20-19(15-6-2-1-3-7-15)22-14-23(20)12-16-13-26-10-11-27-16/h1-9,14,16H,10-13H2,(H,24,25)
• InChIKey: BBVCNGHPZNOJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid
• IUPAC传统名: 2-[3-(1,4-dioxan-2-ylmethyl)-5-phenylimidazol-4-yl]benzoic acid
• 别名: 2-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2731528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5897322
• LogD (pH = 7.4): 0.106394246
• Log P: 1.9385942
• 摩尔折射率: 100.7318 cm^3
• 极化性: 41.154427 Å^3
• 极化表面积: 73.58 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.43
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 5