2,3-dimethyl-7-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 710536
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c12[nH]c(c(c2cccc1c1nc(no1)Cc1cnccc1)C)C
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2c1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C18H16N4O/c1-11-12(2)20-17-14(11)6-3-7-15(17)18-21-16(22-23-18)9-13-5-4-8-19-10-13/h3-8,10,20H,9H2,1-2H3
• InChIKey: ZAOSEIDFLVWGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• 别名: 2,3-dimethyl-7-[3-(3-pyridinylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.9609585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5575697
• LogD (pH = 7.4): 3.70256
• Log P: 3.7048602
• 摩尔折射率: 100.2425 cm^3
• 极化性: 34.928967 Å^3
• 极化表面积: 67.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.56
• 极化表面积: 67.6 Å^2