N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 459137
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(onc1COC)CN(C(=O)c1cc2[nH]ccc2cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc2c(c1)[nH]cc2)CC
• InChI: InChI=1S/C16H18N4O3/c1-3-20(9-15-18-14(10-22-2)19-23-15)16(21)12-5-4-11-6-7-17-13(11)8-12/h4-8,17H,3,9-10H2,1-2H3
• InChIKey: DXKHLINHWOHEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.050042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6861227
• LogD (pH = 7.4): 1.6861227
• Log P: 1.6861227
• 摩尔折射率: 86.3984 cm^3
• 极化性: 32.973198 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.75
• LOG S: -2.13
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6