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

• ChemBase编号: 489511
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc(on1)CCc1cc(c(cc1)OC)OC)c1nnccc1
• Canonical SMILES: COc1cc(CCc2onc(n2)c2cccnn2)ccc1OC
• InChI: InChI=1S/C16H16N4O3/c1-21-13-7-5-11(10-14(13)22-2)6-8-15-18-16(20-23-15)12-4-3-9-17-19-12/h3-5,7,9-10H,6,8H2,1-2H3
• InChIKey: DFJGRXMHKJMKQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.208892
• LogD (pH = 7.4): 2.2088938
• Log P: 2.2088938
• 摩尔折射率: 96.1096 cm^3
• 极化性: 32.129208 Å^3

Provided by Chembridge

• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.32