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

• ChemBase编号: 735332
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(nc(no1)CC1OCCC1)c1c(cc([nH]1)C)C
• Canonical SMILES: Cc1cc([nH]c1c1onc(n1)CC1CCCO1)C
• InChI: InChI=1S/C13H17N3O2/c1-8-6-9(2)14-12(8)13-15-11(16-18-13)7-10-4-3-5-17-10/h6,10,14H,3-5,7H2,1-2H3
• InChIKey: DJCIXMNXWOCPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.5327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3098342
• LogD (pH = 7.4): 2.3098345
• Log P: 2.3098345
• 摩尔折射率: 79.5913 cm^3
• 极化性: 26.049166 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 1.54
• LOG S: -2.31
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3