5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyridin-2-amine

• ChemBase编号: 528515
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: n1c(noc1c1cnc(N(CCn2cncc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N(CCn1cncc1)C
• InChI: InChI=1S/C19H17ClN6O/c1-25(9-10-26-8-7-21-13-26)17-6-5-15(12-22-17)19-23-18(24-27-19)14-3-2-4-16(20)11-14/h2-8,11-13H,9-10H2,1H3
• InChIKey: LODKSWAKRISAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(imidazol-1-yl)ethyl]-N-methylpyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4677064
• LogD (pH = 7.4): 4.1282034
• Log P: 4.204044
• 摩尔折射率: 126.5173 cm^3
• 极化性: 39.95743 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.37
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6