3-[5-(2,6-dimethyl-1H-indol-3-yl)-4-phenyl-1H-imidazol-1-yl]propane-1,2-diol

• ChemBase编号: 483129
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2n(cnc2c2ccccc2)CC(O)CO)c([nH]c2c1ccc(c2)C)C
• Canonical SMILES: OCC(Cn1cnc(c1c1c(C)[nH]c2c1ccc(c2)C)c1ccccc1)O
• InChI: InChI=1S/C22H23N3O2/c1-14-8-9-18-19(10-14)24-15(2)20(18)22-21(16-6-4-3-5-7-16)23-13-25(22)11-17(27)12-26/h3-10,13,17,24,26-27H,11-12H2,1-2H3
• InChIKey: WRBBZAAPBXTBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,6-dimethyl-1H-indol-3-yl)-4-phenyl-1H-imidazol-1-yl]propane-1,2-diol
• IUPAC传统名: 3-[5-(2,6-dimethyl-1H-indol-3-yl)-4-phenylimidazol-1-yl]propane-1,2-diol
• 别名: 3-[5-(2,6-dimethyl-1H-indol-3-yl)-4-phenyl-1H-imidazol-1-yl]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.912047
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.996388
• LogD (pH = 7.4): 3.1672506
• Log P: 3.1700618
• 摩尔折射率: 107.2196 cm^3
• 极化性: 44.582645 Å^3
• 极化表面积: 74.07 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: 3
• 质子供体: 3
• Log P: 4.6
• LOG S: -5.76
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5