1-{3,5-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 751969
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c2nc(no2)C2COCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1c1onc(n1)C1CCOC1)C)C(=O)C
• InChI: InChI=1S/C14H17N3O3/c1-7-11(8(2)15-12(7)9(3)18)14-16-13(17-20-14)10-4-5-19-6-10/h10,15H,4-6H2,1-3H3
• InChIKey: VLZXFZIGFYCNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-{3,5-dimethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 11.597013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4142039
• LogD (pH = 7.4): 1.4141805
• Log P: 1.4142042
• 摩尔折射率: 85.6258 cm^3
• 极化性: 27.988241 Å^3
• 极化表面积: 81.01 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.56
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3