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

• ChemBase编号: 511529
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(nc(on1)CNCCc1nc(sc1)c1cnccc1)c1occc1
• Canonical SMILES: c1ccc(cn1)c1scc(n1)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H15N5O2S/c1-3-12(9-18-6-1)17-20-13(11-25-17)5-7-19-10-15-21-16(22-24-15)14-4-2-8-23-14/h1-4,6,8-9,11,19H,5,7,10H2
• InChIKey: GSVNRMXORUYQGO-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-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6269336
• LogD (pH = 7.4): 2.145826
• Log P: 2.372466
• 摩尔折射率: 113.994 cm^3
• 极化性: 36.33332 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.03
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7