5-(2,3-dimethoxyphenyl)-4-phenyl-1-(prop-2-en-1-yl)-1H-imidazole

• ChemBase编号: 490116
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(c2c(c(OC)ccc2)OC)c(ncn1CC=C)c1ccccc1
• Canonical SMILES: C=CCn1cnc(c1c1cccc(c1OC)OC)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-4-13-22-14-21-18(15-9-6-5-7-10-15)19(22)16-11-8-12-17(23-2)20(16)24-3/h4-12,14H,1,13H2,2-3H3
• InChIKey: AKVRDUPQIDWVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethoxyphenyl)-4-phenyl-1-(prop-2-en-1-yl)-1H-imidazole
• IUPAC传统名: 5-(2,3-dimethoxyphenyl)-4-phenyl-1-(prop-2-en-1-yl)imidazole
• 别名: 1-allyl-5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9474156
• LogD (pH = 7.4): 4.0923724
• Log P: 4.094661
• 摩尔折射率: 95.7765 cm^3
• 极化性: 39.47843 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.55
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6