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

• ChemBase编号: 821422
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(CC=C)CC=C)cc1
• Canonical SMILES: C=CCN(c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)CC=C
• InChI: InChI=1S/C21H22N4O3/c1-5-12-25(13-6-2)18-11-10-15(14-22-18)21-23-20(24-28-21)16-8-7-9-17(26-3)19(16)27-4/h5-11,14H,1-2,12-13H2,3-4H3
• InChIKey: KXXFCLTYBACCLF-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,N-bis(prop-2-en-1-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-bis(prop-2-en-1-yl)pyridin-2-amine
• 别名: N,N-diallyl-5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7942853
• LogD (pH = 7.4): 4.8638906
• Log P: 4.864858
• 摩尔折射率: 131.0238 cm^3
• 极化性: 41.84535 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.79
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7