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

• ChemBase编号: 551097
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H21N5O3/c1-19-9-10-20-15-8-7-12(11-21-15)18-22-17(23-26-18)13-5-4-6-14(24-2)16(13)25-3/h4-8,11,19H,9-10H2,1-3H3,(H,20,21)
• InChIKey: LLLHBXUTQCRKTG-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-[2-(methylamino)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]pyridin-2-amine
• 别名: N-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-N'-methylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.416187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9312425
• LogD (pH = 7.4): 0.26339725
• Log P: 2.350283
• 摩尔折射率: 121.188 cm^3
• 极化性: 38.330875 Å^3
• 极化表面积: 94.33 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: 3.01
• LOG S: -3.35
• 极化表面积: 94.33 Å^2
• 可自由旋转的化学键: 8