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

• ChemBase编号: 405173
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c2nc(no2)C2COCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H19N3O2/c1-9-6-10(2)14-13(7-9)11(3)15(18-14)17-19-16(20-22-17)12-4-5-21-8-12/h6-7,12,18H,4-5,8H2,1-3H3
• InChIKey: VTHBHKSMGAUDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5297785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8811786
• LogD (pH = 7.4): 3.8811784
• Log P: 3.8811786
• 摩尔折射率: 96.4834 cm^3
• 极化性: 33.461094 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: 2.67
• LOG S: -3.64
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2