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

• ChemBase编号: 759157
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(on1)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)c1ncccn1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C20H20N6O2/c1-11-7-12(2)18-15(8-11)14(13(3)24-18)9-16(27)23-10-17-25-20(26-28-17)19-21-5-4-6-22-19/h4-8,24H,9-10H2,1-3H3,(H,23,27)
• InChIKey: APZXCSXJPISXRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.835682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1791425
• LogD (pH = 7.4): 3.179141
• Log P: 3.1791425
• 摩尔折射率: 127.3091 cm^3
• 极化性: 40.093716 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.6
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5