5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 851257
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: n1c(c2c(c(c(cc2)OC)OC)OC)noc1C1CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)C1CCC1
• InChI: InChI=1S/C15H18N2O4/c1-18-11-8-7-10(12(19-2)13(11)20-3)14-16-15(21-17-14)9-5-4-6-9/h7-9H,4-6H2,1-3H3
• InChIKey: NBHZCCHFSJZNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-cyclobutyl-3-(2,3,4-trimethoxyphenyl)-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): 2.9041631
• LogD (pH = 7.4): 2.9041631
• Log P: 2.9041631
• 摩尔折射率: 87.9157 cm^3
• 极化性: 29.861395 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: 1.73
• LOG S: -2.79
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5