5-methyl-3-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 734135
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: n1c(noc1C)c1cc(c2c(c(c(cc2)OC)OC)OC)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C18H18N2O4/c1-11-19-18(20-24-11)13-7-5-6-12(10-13)14-8-9-15(21-2)17(23-4)16(14)22-3/h5-10H,1-4H3
• InChIKey: XDQVSYRHXUKLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-methyl-3-(2',3',4'-trimethoxybiphenyl-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.425681
• LogD (pH = 7.4): 3.425681
• Log P: 3.425681
• 摩尔折射率: 101.0517 cm^3
• 极化性: 35.976078 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5