1-{2-[3-(4-chloro-2,6-dimethoxyphenyl)phenoxy]ethyl}-1H-imidazole

• ChemBase编号: 558222
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: c1(c(cc(cc1OC)Cl)OC)c1cc(OCCn2cncc2)ccc1
• Canonical SMILES: COc1cc(Cl)cc(c1c1cccc(c1)OCCn1cncc1)OC
• InChI: InChI=1S/C19H19ClN2O3/c1-23-17-11-15(20)12-18(24-2)19(17)14-4-3-5-16(10-14)25-9-8-22-7-6-21-13-22/h3-7,10-13H,8-9H2,1-2H3
• InChIKey: ARFVRMZMPWQKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-chloro-2,6-dimethoxyphenyl)phenoxy]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[3-(4-chloro-2,6-dimethoxyphenyl)phenoxy]ethyl}imidazole
• 别名: 1-{2-[(4'-chloro-2',6'-dimethoxybiphenyl-3-yl)oxy]ethyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1276472
• LogD (pH = 7.4): 3.5920913
• Log P: 3.658429
• 摩尔折射率: 97.3291 cm^3
• 极化性: 38.864872 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 3.56
• LOG S: -4.86
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 7