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

• ChemBase编号: 444699
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CCOCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H20N4O4/c1-24-15-5-3-4-14(17(15)25-2)18-21-19(27-22-18)13-6-7-16(20-12-13)23-8-10-26-11-9-23/h3-7,12H,8-11H2,1-2H3
• InChIKey: ZVWZQEMGVVVNKX-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}morpholine
• IUPAC传统名: 4-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholine
• 别名: 4-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0342317
• LogD (pH = 7.4): 3.1095173
• Log P: 3.1105711
• 摩尔折射率: 121.7729 cm^3
• 极化性: 38.62068 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: 1.9
• LOG S: -3.38
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 3