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

• ChemBase编号: 376348
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)C(c1occc1)C
• Canonical SMILES: CCc1ccc(nc1)c1nccn1C(c1ccco1)C
• InChI: InChI=1S/C16H17N3O/c1-3-13-6-7-14(18-11-13)16-17-8-9-19(16)12(2)15-5-4-10-20-15/h4-12H,3H2,1-2H3
• InChIKey: IIJSCAMCRHAUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[1-(furan-2-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[1-(furan-2-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[1-(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): 3.4288118
• LogD (pH = 7.4): 3.4306612
• Log P: 3.4306848
• 摩尔折射率: 87.5467 cm^3
• 极化性: 30.187386 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: 2.7
• LOG S: -3.46
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4