1-(thiophen-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 512002
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1(n(Cc2cscc2)ccn1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nccn1Cc1cscc1
• InChI: InChI=1S/C17H18N2O3S/c1-20-14-8-13(9-15(21-2)16(14)22-3)17-18-5-6-19(17)10-12-4-7-23-11-12/h4-9,11H,10H2,1-3H3
• InChIKey: DONJGDFMHTVDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-(thiophen-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)imidazole
• 别名: 1-(3-thienylmethyl)-2-(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): 2.578658
• LogD (pH = 7.4): 3.1168842
• Log P: 3.1351235
• 摩尔折射率: 100.1191 cm^3
• 极化性: 34.966114 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: 3.14
• LOG S: -4.29
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 6