3-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]benzonitrile

• ChemBase编号: 839237
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2c(c(c(cc2)OC)C)OC)n(c2cc(C#N)ccc2)ccn1
• Canonical SMILES: COc1c(C)c(OC)ccc1c1nccn1c1cccc(c1)C#N
• InChI: InChI=1S/C19H17N3O2/c1-13-17(23-2)8-7-16(18(13)24-3)19-21-9-10-22(19)15-6-4-5-14(11-15)12-20/h4-11H,1-3H3
• InChIKey: ZTCYMJPVXRDEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]benzonitrile
• IUPAC传统名: 3-[2-(2,4-dimethoxy-3-methylphenyl)imidazol-1-yl]benzonitrile
• 别名: 3-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.512848
• LogD (pH = 7.4): 3.8093383
• Log P: 3.8153555
• 摩尔折射率: 112.7972 cm^3
• 极化性: 36.329166 Å^3
• 极化表面积: 60.07 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: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.29
• 极化表面积: 60.07 Å^2
• 可自由旋转的化学键: 4