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

• ChemBase编号: 780024
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(nc(on1)CNCc1noc(c1)c1cc(OC)ccc1)c1occc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16N4O4/c1-23-14-5-2-4-12(8-14)16-9-13(21-25-16)10-19-11-17-20-18(22-26-17)15-6-3-7-24-15/h2-9,19H,10-11H2,1H3
• InChIKey: GGVAHILMGZKIRL-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}({[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2674165
• LogD (pH = 7.4): 2.5739217
• Log P: 2.5796392
• 摩尔折射率: 104.0604 cm^3
• 极化性: 36.86091 Å^3
• 极化表面积: 99.35 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: 8
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.13
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7