N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 660471
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1nc(on1)CCC)CC)cc(cc2)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CC1C(=O)Nc2c1cc(C)cc2)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-6-17-21-16(22-26-17)11-23(5-2)18(24)10-14-13-9-12(3)7-8-15(13)20-19(14)25/h7-9,14H,4-6,10-11H2,1-3H3,(H,20,25)
• InChIKey: NYKLQNNBOSHASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.862008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6468287
• LogD (pH = 7.4): 2.6468272
• Log P: 2.646829
• 摩尔折射率: 100.2392 cm^3
• 极化性: 36.839127 Å^3
• 极化表面积: 88.33 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: 1.72
• LOG S: -3.27
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7