3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 406395
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(onc1CC)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CCc1noc(n1)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C17H18N4O/c1-3-16-20-17(22-21-16)14-7-4-8-15(12(14)2)19-11-13-6-5-9-18-10-13/h4-10,19H,3,11H2,1-2H3
• InChIKey: IDCXPBRUXSJEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline
• 别名: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methyl-N-(3-pyridinylmethyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.479691
• LogD (pH = 7.4): 3.5533984
• Log P: 3.5544426
• 摩尔折射率: 98.7177 cm^3
• 极化性: 32.75614 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.01
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5