4-{1-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-3-methoxyphenol

• ChemBase编号: 518730
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(n(CC(c2sccc2)N(C)C)ccn1)c1c(cc(cc1)O)OC
• Canonical SMILES: COc1cc(O)ccc1c1nccn1CC(c1cccs1)N(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-20(2)15(17-5-4-10-24-17)12-21-9-8-19-18(21)14-7-6-13(22)11-16(14)23-3/h4-11,15,22H,12H2,1-3H3
• InChIKey: BTXPIGUUJGNPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-3-methoxyphenol
• IUPAC传统名: 4-{1-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]imidazol-2-yl}-3-methoxyphenol
• 别名: 4-{1-[2-(dimethylamino)-2-(2-thienyl)ethyl]-1H-imidazol-2-yl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.366856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.081512876
• LogD (pH = 7.4): 1.9809598
• Log P: 2.9740784
• 摩尔折射率: 106.647 cm^3
• 极化性: 37.583847 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.52
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6