2-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2-methylpropan-1-ol

• ChemBase编号: 488862
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC(CO)(C)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)(C)C
• InChI: InChI=1S/C19H22N4O4/c1-19(2,11-24)22-15-9-8-12(10-20-15)18-21-17(23-27-18)13-6-5-7-14(25-3)16(13)26-4/h5-10,24H,11H2,1-4H3,(H,20,22)
• InChIKey: PMGAJRWWSBQVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2-methylpropan-1-ol
• IUPAC传统名: 2-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2-methylpropan-1-ol
• 别名: 2-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.779954
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5256584
• LogD (pH = 7.4): 2.6293564
• Log P: 2.6308613
• 摩尔折射率: 123.8129 cm^3
• 极化性: 39.272774 Å^3
• 极化表面积: 102.53 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: 2
• Log P: 1.98
• LOG S: -4.08
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 5