N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 762574
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-13-9-14(2)21-18(10-13)17(15(3)24-21)11-20(27)23-12-19-25-22(28-26-19)16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3,(H,23,27)
• InChIKey: MUYYXDXKHNIZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.302802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4062877
• LogD (pH = 7.4): 4.406287
• Log P: 4.4062877
• 摩尔折射率: 120.2441 cm^3
• 极化性: 42.54361 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.82
• LOG S: -5.19
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5