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

• ChemBase编号: 346243
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC2CCNC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C19H21N5O3/c1-25-15-5-3-4-14(17(15)26-2)18-23-19(27-24-18)12-6-7-16(21-10-12)22-13-8-9-20-11-13/h3-7,10,13,20H,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: RKLQYSPHDFQQAI-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-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.441372
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0464947
• LogD (pH = 7.4): -0.49448714
• Log P: 2.310523
• 摩尔折射率: 123.7546 cm^3
• 极化性: 39.444714 Å^3
• 极化表面积: 94.33 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: 7
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.6
• 极化表面积: 94.33 Å^2
• 可自由旋转的化学键: 6