1,2-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol

• ChemBase编号: 845154
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c2nc(no2)C2COCC2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(c1onc(n1)C1COCC1)c(n2C)C
• InChI: InChI=1S/C16H17N3O3/c1-9-14(12-7-11(20)3-4-13(12)19(9)2)16-17-15(18-22-16)10-5-6-21-8-10/h3-4,7,10,20H,5-6,8H2,1-2H3
• InChIKey: MYPHTYDJVIUIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.618749
• LogD (pH = 7.4): 2.6153996
• Log P: 2.6187918
• 摩尔折射率: 93.5096 cm^3
• 极化性: 32.30137 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.32
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 2