4-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

• ChemBase编号: 639484
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c1(c2c(ncn2CCc2ncccc2C)c2ccccc2)c2c(non2)ccc1
• Canonical SMILES: Cc1cccnc1CCn1cnc(c1c1cccc2c1non2)c1ccccc1
• InChI: InChI=1S/C23H19N5O/c1-16-7-6-13-24-19(16)12-14-28-15-25-21(17-8-3-2-4-9-17)23(28)18-10-5-11-20-22(18)27-29-26-20/h2-11,13,15H,12,14H2,1H3
• InChIKey: NNDGSXBPWALWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{3-[2-(3-methylpyridin-2-yl)ethyl]-5-phenylimidazol-4-yl}-2,1,3-benzoxadiazole
• 别名: 4-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.74233
• LogD (pH = 7.4): 4.3532195
• Log P: 4.3674836
• 摩尔折射率: 111.4383 cm^3
• 极化性: 45.7817 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.31
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5