ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(quinolin-3-ylmethyl)amine

• ChemBase编号: 400864
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(onc1COC)CN(Cc1cc2c(nc1)cccc2)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cnc2c(c1)cccc2)CC
• InChI: InChI=1S/C17H20N4O2/c1-3-21(11-17-19-16(12-22-2)20-23-17)10-13-8-14-6-4-5-7-15(14)18-9-13/h4-9H,3,10-12H2,1-2H3
• InChIKey: DRLIHJVDLGZRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(quinolin-3-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(quinolin-3-ylmethyl)amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(quinolin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4644895
• LogD (pH = 7.4): 2.364023
• Log P: 2.4042742
• 摩尔折射率: 88.9041 cm^3
• 极化性: 34.903187 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.57
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7