2-[(2-hydroxyethyl)({3-[5-(2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol

• ChemBase编号: 673810
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(ncn1CCCN(CCO)CCO)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: OCCN(CCCn1cnc(c1c1ccccc1C)c1ccccc1)CCO
• InChI: InChI=1S/C23H29N3O2/c1-19-8-5-6-11-21(19)23-22(20-9-3-2-4-10-20)24-18-26(23)13-7-12-25(14-16-27)15-17-28/h2-6,8-11,18,27-28H,7,12-17H2,1H3
• InChIKey: MHLWDIAGWSVOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({3-[5-(2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({3-[5-(2-methylphenyl)-4-phenylimidazol-1-yl]propyl})amino]ethanol
• 别名: 2,2'-({3-[5-(2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6217997
• LogD (pH = 7.4): 1.1463234
• Log P: 2.8905756
• 摩尔折射率: 114.1977 cm^3
• 极化性: 46.47266 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.8
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 10