3-[(4-methoxyphenyl)methyl]-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 523760
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: n1c(noc1CSC)Cc1ccc(cc1)OC
• Canonical SMILES: CSCc1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C12H14N2O2S/c1-15-10-5-3-9(4-6-10)7-11-13-12(8-17-2)16-14-11/h3-6H,7-8H2,1-2H3
• InChIKey: MWORNCWYWUAHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 3-(4-methoxybenzyl)-5-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6753976
• LogD (pH = 7.4): 2.6753976
• Log P: 2.6753976
• 摩尔折射率: 69.4045 cm^3
• 极化性: 26.061731 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.9
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5