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

• ChemBase编号: 748957
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: COc1cccc(c1OC)c1noc(n1)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C20H22N4O4/c1-25-16-6-3-5-15(18(16)26-2)19-22-20(28-23-19)14-7-8-17(21-13-14)24-9-4-11-27-12-10-24/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: WXRFXDRCAPNCPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1036434
• LogD (pH = 7.4): 3.1825175
• Log P: 3.1836267
• 摩尔折射率: 126.6383 cm^3
• 极化性: 40.45872 Å^3
• 极化表面积: 82.74 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: 0
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 3