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

• ChemBase编号: 479495
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(onc1COC)CN(C(=O)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)Cc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C17H20N4O3/c1-3-21(10-16-19-15(11-23-2)20-24-16)17(22)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,18H,3,8,10-11H2,1-2H3
• InChIKey: UMZGMNKOTRIHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7626104
• LogD (pH = 7.4): 1.7626104
• Log P: 1.7626104
• 摩尔折射率: 90.4498 cm^3
• 极化性: 35.019623 Å^3
• 极化表面积: 84.25 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: 0.3
• LOG S: -3.16
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7