(1H-indol-4-ylmethyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 793447
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1CCOC)CN(Cc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: COCCc1noc(n1)CN(Cc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C16H20N4O2/c1-20(11-16-18-15(19-22-16)7-9-21-2)10-12-4-3-5-14-13(12)6-8-17-14/h3-6,8,17H,7,9-11H2,1-2H3
• InChIKey: WOFFURGTQQKPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81875217
• LogD (pH = 7.4): 2.0966094
• Log P: 2.2102535
• 摩尔折射率: 86.0201 cm^3
• 极化性: 33.412857 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7
• 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: -1.9
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7