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

• ChemBase编号: 314114
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N5O/c1-20-6-8-21(9-7-20)11-15-18-16(22-19-15)13-10-17-14-5-3-2-4-12(13)14/h2-5,10,17H,6-9,11H2,1H3
• InChIKey: CTDQXYRQXHDXPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.486677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.047147654
• LogD (pH = 7.4): 1.7453127
• Log P: 2.1938834
• 摩尔折射率: 96.9657 cm^3
• 极化性: 34.320774 Å^3
• 极化表面积: 61.19 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.68
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3