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

• ChemBase编号: 759791
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(onc1COC)CN(Cc1c2c(ncc1)cccc2)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccnc2c1cccc2)CC
• InChI: InChI=1S/C17H20N4O2/c1-3-21(11-17-19-16(12-22-2)20-23-17)10-13-8-9-18-15-7-5-4-6-14(13)15/h4-9H,3,10-12H2,1-2H3
• InChIKey: YMYRFGQVCHEEJS-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-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(quinolin-4-ylmethyl)amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(quinolin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96563286
• LogD (pH = 7.4): 2.2791352
• Log P: 2.4042742
• 摩尔折射率: 88.9041 cm^3
• 极化性: 34.903572 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