4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase编号: 315464
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c(c(c2cc(c(c(c2)CC=C)O)OC)n(c1)CCOCCO)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1cc(OC)c(c(c1)CC=C)O)c1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-3-7-18-14-19(15-20(28-2)23(18)27)22-21(17-8-5-4-6-9-17)24-16-25(22)10-12-29-13-11-26/h3-6,8-9,14-16,26-27H,1,7,10-13H2,2H3
• InChIKey: MYCRDBLXOTVABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-{3-[2-(2-hydroxyethoxy)ethyl]-5-phenylimidazol-4-yl}-2-methoxy-6-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.633292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3380969
• LogD (pH = 7.4): 3.5721445
• Log P: 3.5790107
• 摩尔折射率: 113.7546 cm^3
• 极化性: 46.067055 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.8
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 10