5-ethyl-2-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 496775
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(n(ccn1)CCc1occc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCc1ccco1
• InChI: InChI=1S/C16H17N3O/c1-2-13-5-6-15(18-12-13)16-17-8-10-19(16)9-7-14-4-3-11-20-14/h3-6,8,10-12H,2,7,9H2,1H3
• InChIKey: VLFLPPMFGKBMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-(furan-2-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[2-(2-furyl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.071869
• LogD (pH = 7.4): 3.0740418
• Log P: 3.0740695
• 摩尔折射率: 87.9933 cm^3
• 极化性: 30.109402 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.51
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5