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

• ChemBase编号: 830520
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(n(Cc2cc(c(c(c2)OC)OC)OC)ccn1)c1c(ccs1)C
• Canonical SMILES: COc1cc(Cn2ccnc2c2sccc2C)cc(c1OC)OC
• InChI: InChI=1S/C18H20N2O3S/c1-12-5-8-24-17(12)18-19-6-7-20(18)11-13-9-14(21-2)16(23-4)15(10-13)22-3/h5-10H,11H2,1-4H3
• InChIKey: YVRXKWOYUHZETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.385932
• LogD (pH = 7.4): 3.640453
• Log P: 3.6452508
• 摩尔折射率: 104.9444 cm^3
• 极化性: 36.74365 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 2.78
• LOG S: -4.09
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 6