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

• ChemBase编号: 662107
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c1(nc(on1)CNCc1cc(no1)c1cnccc1)c1occc1
• Canonical SMILES: c1ccc(cn1)c1noc(c1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H13N5O3/c1-3-11(8-17-5-1)13-7-12(23-20-13)9-18-10-15-19-16(21-24-15)14-4-2-6-22-14/h1-8,18H,9-10H2
• InChIKey: BOHPTESMPVYDDS-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}({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.381201
• LogD (pH = 7.4): 1.7623796
• Log P: 1.769959
• 摩尔折射率: 95.5905 cm^3
• 极化性: 33.44891 Å^3
• 极化表面积: 103.01 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: 8
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.08
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6