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

• ChemBase编号: 605969
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(c2nc(no2)C2COCC2)c(n(c(c1)C)C)C
• Canonical SMILES: Cn1c(C)cc(c1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H17N3O2/c1-8-6-11(9(2)16(8)3)13-14-12(15-18-13)10-4-5-17-7-10/h6,10H,4-5,7H2,1-3H3
• InChIKey: WPYRDNFOBRJPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(1,2,5-trimethylpyrrol-3-yl)-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-(1,2,5-trimethyl-1H-pyrrol-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): 1.9594698
• LogD (pH = 7.4): 1.9594699
• Log P: 1.9594699
• 摩尔折射率: 80.3507 cm^3
• 极化性: 25.980383 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: 1.64
• LOG S: -2.4
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2