ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl](quinoxalin-2-ylmethyl)amine

• ChemBase编号: 577405
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1CCC)CN(Cc1nc2c(nc1)cccc2)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cnc2c(n1)cccc2)CC
• InChI: InChI=1S/C17H21N5O/c1-3-7-17-20-16(21-23-17)12-22(4-2)11-13-10-18-14-8-5-6-9-15(14)19-13/h5-6,8-10H,3-4,7,11-12H2,1-2H3
• InChIKey: VSKUQVDPANFGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9655585
• LogD (pH = 7.4): 3.0148437
• Log P: 3.0155096
• 摩尔折射率: 88.6275 cm^3
• 极化性: 35.092922 Å^3
• 极化表面积: 67.94 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: 2.09
• LOG S: -2.25
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7