2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 773800
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(onc1CCOC)c1cnc(c2c(c(cc(c2)C)OC)OC)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C19H21N3O4/c1-12-9-14(18(25-4)16(10-12)24-3)15-6-5-13(11-20-15)19-21-17(22-26-19)7-8-23-2/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: CEMWBIHRJDXUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2359407
• LogD (pH = 7.4): 3.2361264
• Log P: 3.2361288
• 摩尔折射率: 108.1278 cm^3
• 极化性: 38.712784 Å^3
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 7