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

• ChemBase编号: 749359
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(nc(no1)C1COCC1)c1n(c(cc1)c1ccccc1)C
• Canonical SMILES: Cn1c(ccc1c1ccccc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H17N3O2/c1-20-14(12-5-3-2-4-6-12)7-8-15(20)17-18-16(19-22-17)13-9-10-21-11-13/h2-8,13H,9-11H2,1H3
• InChIKey: WXECDHSMXHGHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-methyl-5-phenylpyrrol-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(1-methyl-5-phenyl-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): 3.054629
• LogD (pH = 7.4): 3.0546293
• Log P: 3.0546293
• 摩尔折射率: 94.9425 cm^3
• 极化性: 33.379528 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.28
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3