2-methoxy-3-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]pyridine

• ChemBase编号: 411604
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(n(c2c(nccc2)OC)ccn1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nccn1c1cccnc1OC
• InChI: InChI=1S/C18H19N3O2/c1-12-11-16(22-3)13(2)10-14(12)17-19-8-9-21(17)15-6-5-7-20-18(15)23-4/h5-11H,1-4H3
• InChIKey: WGQMLLIVOMQFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]pyridine
• IUPAC传统名: 2-methoxy-3-[2-(4-methoxy-2,5-dimethylphenyl)imidazol-1-yl]pyridine
• 别名: 2-methoxy-3-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3998814
• LogD (pH = 7.4): 3.8378024
• Log P: 3.8494658
• 摩尔折射率: 110.2734 cm^3
• 极化性: 35.36794 Å^3
• 极化表面积: 49.17 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: 4.61
• LOG S: -5.39
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4