2-(3-methylthiophen-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 435580
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1(n(c2cc(c(c(c2)OC)OC)OC)ccn1)c1c(ccs1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1ccnc1c1sccc1C
• InChI: InChI=1S/C17H18N2O3S/c1-11-5-8-23-16(11)17-18-6-7-19(17)12-9-13(20-2)15(22-4)14(10-12)21-3/h5-10H,1-4H3
• InChIKey: QWWNUZBDEYAJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylthiophen-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 2-(3-methylthiophen-2-yl)-1-(3,4,5-trimethoxyphenyl)imidazole
• 别名: 2-(3-methyl-2-thienyl)-1-(3,4,5-trimethoxyphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4216704
• LogD (pH = 7.4): 3.5762627
• Log P: 3.5787363
• 摩尔折射率: 110.4287 cm^3
• 极化性: 35.656464 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 3.92
• LOG S: -4.96
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5