2,6-dimethyl-N-{1-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline

• ChemBase编号: 603002
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(noc1C(Nc1c(cccc1C)C)C)c1nccnc1
• Canonical SMILES: CC(c1onc(n1)c1cnccn1)Nc1c(C)cccc1C
• InChI: InChI=1S/C16H17N5O/c1-10-5-4-6-11(2)14(10)19-12(3)16-20-15(21-22-16)13-9-17-7-8-18-13/h4-9,12,19H,1-3H3
• InChIKey: COAAUNOSBPSSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{1-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline
• IUPAC传统名: 2,6-dimethyl-N-{1-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline
• 别名: (2,6-dimethylphenyl){1-[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]ethyl}amine

理论计算性质

JChem

• Acid pKa: 16.985128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0412753
• LogD (pH = 7.4): 3.041501
• Log P: 3.041504
• 摩尔折射率: 96.1091 cm^3
• 极化性: 31.887213 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.79
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4