1-[2-(2,3-dimethoxyphenyl)ethyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 535746
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(n(c1)CCc1c(c(OC)ccc1)OC)C1COCC1)c1ccccc1
• Canonical SMILES: COc1c(cccc1OC)CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-26-20-10-6-9-18(23(20)27-2)11-13-25-16-24-21(17-7-4-3-5-8-17)22(25)19-12-14-28-15-19/h3-10,16,19H,11-15H2,1-2H3
• InChIKey: MWIZDYVSXMBDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethoxyphenyl)ethyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(2,3-dimethoxyphenyl)ethyl]-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 1-[2-(2,3-dimethoxyphenyl)ethyl]-4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2085848
• LogD (pH = 7.4): 3.6583562
• Log P: 3.6708477
• 摩尔折射率: 109.9625 cm^3
• 极化性: 43.513023 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: 3.25
• LOG S: -4.74
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 7