5-methoxy-3-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 439195
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c2[nH]c3c(c2C)cc(cc3)OC)nc(no1)C1COCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O3/c1-9-12-7-11(20-2)3-4-13(12)17-14(9)16-18-15(19-22-16)10-5-6-21-8-10/h3-4,7,10,17H,5-6,8H2,1-2H3
• InChIKey: KNBPWFYFJLDAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• 别名: 5-methoxy-3-methyl-2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 13.268653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6854806
• LogD (pH = 7.4): 2.6854804
• Log P: 2.6854808
• 摩尔折射率: 92.8642 cm^3
• 极化性: 32.44689 Å^3
• 极化表面积: 73.17 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: 1.66
• LOG S: -2.79
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 3