3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4,7-trimethyl-1H-indole

• ChemBase编号: 728734
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C17H21N3O2/c1-10-5-6-11(2)17-16(10)13(12(3)18-17)9-15-19-14(20-22-15)7-8-21-4/h5-6,18H,7-9H2,1-4H3
• InChIKey: UVJBEQXMQOPENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.758696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.556305
• LogD (pH = 7.4): 3.5563052
• Log P: 3.5563052
• 摩尔折射率: 87.9325 cm^3
• 极化性: 33.41584 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.82
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5