5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 591944
• 分子式: C18H15ClN6O2
• 平均质量: 382.8037
• 单一同位素质量: 382.09450143
• SMILES: n1c(noc1c1cnc(N(Cc2nnc(o2)C)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C18H15ClN6O2/c1-11-22-23-16(26-11)10-25(2)15-7-6-13(9-20-15)18-21-17(24-27-18)12-4-3-5-14(19)8-12/h3-9H,10H2,1-2H3
• InChIKey: UPGJDDJAQLJFNC-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3026683
• LogD (pH = 7.4): 3.377168
• Log P: 3.3782098
• 摩尔折射率: 123.8827 cm^3
• 极化性: 38.288635 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -5.23
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5