5-{1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase编号: 447394
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(n(CC(Cc2cscc2)CO)ccn1)c1cc(c(cc1)OC)O
• Canonical SMILES: OCC(Cn1ccnc1c1ccc(c(c1)O)OC)Cc1cscc1
• InChI: InChI=1S/C18H20N2O3S/c1-23-17-3-2-15(9-16(17)22)18-19-5-6-20(18)10-14(11-21)8-13-4-7-24-12-13/h2-7,9,12,14,21-22H,8,10-11H2,1H3
• InChIKey: KIJROUXZBNHWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol
• IUPAC传统名: 5-{1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]imidazol-2-yl}-2-methoxyphenol
• 别名: 5-{1-[3-hydroxy-2-(3-thienylmethyl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.482924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.248386
• LogD (pH = 7.4): 2.8243725
• Log P: 2.8499813
• 摩尔折射率: 104.8311 cm^3
• 极化性: 36.59837 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7