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

• ChemBase编号: 769336
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC(C(C)C)CO)cc1
• Canonical SMILES: OCC(C(C)C)Nc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H24N4O4/c1-12(2)15(11-25)22-17-9-8-13(10-21-17)20-23-19(24-28-20)14-6-5-7-16(26-3)18(14)27-4/h5-10,12,15,25H,11H2,1-4H3,(H,21,22)
• InChIKey: DJBBHMMQXCHAAZ-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)-3-methylbutan-1-ol
• IUPAC传统名: 2-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-3-methylbutan-1-ol
• 别名: 2-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 15.09668
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.2398393
• LogD (pH = 7.4): 3.3484442
• Log P: 3.3500304
• 摩尔折射率: 128.1703 cm^3
• 极化性: 41.111565 Å^3
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.58
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 5