5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 690500
• 分子式: C11H12ClN3O2
• 平均质量: 253.68488
• 单一同位素质量: 253.06180432
• SMILES: c1(nc(no1)C1COCC1)c1n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C11H12ClN3O2/c1-15-5-8(12)4-9(15)11-13-10(14-17-11)7-2-3-16-6-7/h4-5,7H,2-3,6H2,1H3
• InChIKey: SRPIXILMQYSJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-chloro-1-methylpyrrol-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-(tetrahydrofuran-3-yl)-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): 2.0862355
• LogD (pH = 7.4): 2.0862355
• Log P: 2.0862355
• 摩尔折射率: 74.7336 cm^3
• 极化性: 24.390053 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.03
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2