3-methyl-6-[5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 719323
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1c(noc1c1c(c(c(cc1)OC)OC)OC)c1nnc(cc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H16N4O4/c1-9-5-7-11(19-18-9)15-17-16(24-20-15)10-6-8-12(21-2)14(23-4)13(10)22-3/h5-8H,1-4H3
• InChIKey: XCBWSXBPRGPTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8305032
• LogD (pH = 7.4): 1.8305204
• Log P: 1.8305206
• 摩尔折射率: 108.5023 cm^3
• 极化性: 33.58106 Å^3
• 极化表面积: 92.39 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: 8
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 5