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

• ChemBase编号: 486831
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c1(nc(no1)Cc1cnccc1)c1[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)c1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C17H14N4O/c1-11-4-5-14-13(7-11)9-15(19-14)17-20-16(21-22-17)8-12-3-2-6-18-10-12/h2-7,9-10,19H,8H2,1H3
• InChIKey: AXXUPSJTDWAIKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0744705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2766838
• LogD (pH = 7.4): 3.421655
• Log P: 3.4239626
• 摩尔折射率: 94.9703 cm^3
• 极化性: 33.160496 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.42
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3