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

• ChemBase编号: 565164
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCc1ccncc1
• InChI: InChI=1S/C21H19N5O3/c1-27-17-5-3-4-16(19(17)28-2)20-25-21(29-26-20)15-6-7-18(24-13-15)23-12-14-8-10-22-11-9-14/h3-11,13H,12H2,1-2H3,(H,23,24)
• InChIKey: SLJVVOBMUHIDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.428427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0259705
• LogD (pH = 7.4): 3.2461815
• Log P: 3.249445
• 摩尔折射率: 130.9193 cm^3
• 极化性: 41.812145 Å^3
• 极化表面积: 95.19 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.03
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5