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

• ChemBase编号: 717363
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H22N4O4/c1-23(10-11-24-2)16-9-8-13(12-20-16)19-21-18(22-27-19)14-6-5-7-15(25-3)17(14)26-4/h5-9,12H,10-11H2,1-4H3
• InChIKey: OFWYJLSKKAQFJF-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-methoxyethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-N-methylpyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1980393
• LogD (pH = 7.4): 3.2828946
• Log P: 3.2840967
• 摩尔折射率: 123.7419 cm^3
• 极化性: 39.344135 Å^3
• 极化表面积: 82.74 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: 0
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 5