5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 401828
• 分子式: C11H15N3O2S
• 平均质量: 253.3207
• 单一同位素质量: 253.08849774
• SMILES: c1(c2cc(no2)CC(C)C)nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)c1onc(c1)CC(C)C
• InChI: InChI=1S/C11H15N3O2S/c1-7(2)4-8-5-9(15-13-8)11-12-10(6-17-3)14-16-11/h5,7H,4,6H2,1-3H3
• InChIKey: MXBPXHWRJIGCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(3-isobutyl-5-isoxazolyl)-3-[(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): 2.8254063
• LogD (pH = 7.4): 2.8254066
• Log P: 2.8254066
• 摩尔折射率: 78.5678 cm^3
• 极化性: 25.79063 Å^3
• 极化表面积: 64.95 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.88
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 5