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

• ChemBase编号: 566337
• 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(N2CC(CC2)N)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CCC(C1)N
• InChI: InChI=1S/C19H21N5O3/c1-25-15-5-3-4-14(17(15)26-2)18-22-19(27-23-18)12-6-7-16(21-10-12)24-9-8-13(20)11-24/h3-7,10,13H,8-9,11,20H2,1-2H3
• InChIKey: AOSBBDMHCFSRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• 别名: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6188113
• LogD (pH = 7.4): 0.20056647
• Log P: 2.5644138
• 摩尔折射率: 123.2148 cm^3
• 极化性: 39.444275 Å^3
• 极化表面积: 99.53 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: 1
• Log P: 2.46
• LOG S: -2.97
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 5