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

• ChemBase编号: 597720
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(onc1CCNC(=O)Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N4O3/c20-9-15-18-13(19-22-15)5-6-16-14(21)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,8,17,20H,5-7,9H2,(H,16,21)
• InChIKey: AGSDUPGTHUKSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79514074
• LogD (pH = 7.4): 0.7951391
• Log P: 0.79514074
• 摩尔折射率: 80.7527 cm^3
• 极化性: 31.273132 Å^3
• 极化表面积: 104.04 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: 3
• Log P: -0.47
• LOG S: -2.3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 6