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

• ChemBase编号: 516735
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H24N4O3/c1-11-5-6-12(2)19-18(11)14(13(3)21-19)9-16(24)20-10-15-22-17(26-23-15)7-8-25-4/h5-6,21H,7-10H2,1-4H3,(H,20,24)
• InChIKey: JMLJYYCVLGQXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.048475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5241587
• LogD (pH = 7.4): 2.5241578
• Log P: 2.5241587
• 摩尔折射率: 100.736 cm^3
• 极化性: 38.39023 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 1.64
• LOG S: -3.2
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7