3-[(2,4-dimethylphenyl)[2-(furan-2-yl)-1H-imidazol-1-yl]methyl]pyridine

• ChemBase编号: 833216
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: n1(c(ncc1)c1occc1)C(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(n1ccnc1c1ccco1)c1cccnc1
• InChI: InChI=1S/C21H19N3O/c1-15-7-8-18(16(2)13-15)20(17-5-3-9-22-14-17)24-11-10-23-21(24)19-6-4-12-25-19/h3-14,20H,1-2H3
• InChIKey: OPKXTTJVWFFQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethylphenyl)[2-(furan-2-yl)-1H-imidazol-1-yl]methyl]pyridine
• IUPAC传统名: 3-[(2,4-dimethylphenyl)[2-(furan-2-yl)imidazol-1-yl]methyl]pyridine
• 别名: 3-{(2,4-dimethylphenyl)[2-(2-furyl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.291606
• LogD (pH = 7.4): 4.478575
• Log P: 4.4813523
• 摩尔折射率: 108.2229 cm^3
• 极化性: 37.88272 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.06
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4