2-(2-ethoxyphenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazole

• ChemBase编号: 536063
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c2c(OCC)cccc2)n(ccn1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: CCOc1ccccc1c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H22N4OS/c1-3-23-17-7-5-4-6-15(17)18-19-8-9-22(18)10-11-24-12-16-14(2)20-13-21-16/h4-9,13H,3,10-12H2,1-2H3,(H,20,21)
• InChIKey: IGFGLQBPQMQJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazole
• IUPAC传统名: 2-(2-ethoxyphenyl)-1-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)imidazole
• 别名: 2-(2-ethoxyphenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2772611
• LogD (pH = 7.4): 2.4319346
• Log P: 2.4924169
• 摩尔折射率: 109.5884 cm^3
• 极化性: 38.452908 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8