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

• ChemBase编号: 662003
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H20N4O3/c1-10-4-5-13-12(8-10)11(2)16(19-13)17(22)18-9-14-20-15(24-21-14)6-7-23-3/h4-5,8,19H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: XHMAEPGGYONAIP-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}-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7746935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1667733
• LogD (pH = 7.4): 2.1667733
• Log P: 2.1667733
• 摩尔折射率: 91.4124 cm^3
• 极化性: 34.58753 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.66
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6