2,3-dimethyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 736464
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(c2c3[nH]c(c(c3ccc2)C)C)onc1C1COCC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2c1onc(n1)C1CCOC1
• InChI: InChI=1S/C16H17N3O2/c1-9-10(2)17-14-12(9)4-3-5-13(14)16-18-15(19-21-16)11-6-7-20-8-11/h3-5,11,17H,6-8H2,1-2H3
• InChIKey: WFKZBUXSMUMUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• 别名: 2,3-dimethyl-7-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.960648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1624622
• LogD (pH = 7.4): 3.1624625
• Log P: 3.1624625
• 摩尔折射率: 91.6732 cm^3
• 极化性: 31.702084 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 2.58
• LOG S: -3.46
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2