{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 499797
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(nc(on1)CNCCc1ncccc1)c1occc1
• Canonical SMILES: c1ccc(nc1)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H14N4O2/c1-2-7-16-11(4-1)6-8-15-10-13-17-14(18-20-13)12-5-3-9-19-12/h1-5,7,9,15H,6,8,10H2
• InChIKey: KNWHCTVMJHIPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12947266
• LogD (pH = 7.4): 1.4545227
• Log P: 1.7369477
• 摩尔折射率: 83.684 cm^3
• 极化性: 28.27518 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: 0.33
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6