3-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]-2-methoxypyridine

• ChemBase编号: 415460
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: n1(c(c2oc(cc2)CC)ncc1)c1c(nccc1)OC
• Canonical SMILES: CCc1ccc(o1)c1nccn1c1cccnc1OC
• InChI: InChI=1S/C15H15N3O2/c1-3-11-6-7-13(20-11)14-16-9-10-18(14)12-5-4-8-17-15(12)19-2/h4-10H,3H2,1-2H3
• InChIKey: ABSKHRSKJNATGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]-2-methoxypyridine
• IUPAC传统名: 3-[2-(5-ethylfuran-2-yl)imidazol-1-yl]-2-methoxypyridine
• 别名: 3-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7138495
• LogD (pH = 7.4): 2.7619712
• Log P: 2.7626247
• 摩尔折射率: 95.7924 cm^3
• 极化性: 29.793377 Å^3
• 极化表面积: 53.08 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: 3.31
• LOG S: -3.99
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4