2-methyl-3-{[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 763794
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(c([nH]c2c1cccc2)C)Cc1nc(no1)Cc1ncccc1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)Cc1ccccn1)cccc2
• InChI: InChI=1S/C18H16N4O/c1-12-15(14-7-2-3-8-16(14)20-12)11-18-21-17(22-23-18)10-13-6-4-5-9-19-13/h2-9,20H,10-11H2,1H3
• InChIKey: KSWPGEZJOCZNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC传统名: 2-methyl-3-{[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• 别名: 2-methyl-3-{[3-(2-pyridinylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.094059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.542543
• LogD (pH = 7.4): 3.5547855
• Log P: 3.554944
• 摩尔折射率: 88.8903 cm^3
• 极化性: 34.21659 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.12
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4