5-methoxy-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 480114
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C17H20N4O4/c1-21-13-5-4-12(24-3)8-11(13)9-14(21)17(22)18-10-15-19-16(25-20-15)6-7-23-2/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,22)
• InChIKey: CUANLYVRMWYHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylindole-2-carboxamide
• 别名: 5-methoxy-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.543665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2066623
• LogD (pH = 7.4): 1.2066623
• Log P: 1.2066623
• 摩尔折射率: 92.6899 cm^3
• 极化性: 35.359272 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.08
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7