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

• ChemBase编号: 415673
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H20FN5O/c1-11-13-9-12(18)3-4-14(13)19-16(11)17-20-15(21-24-17)10-23-7-5-22(2)6-8-23/h3-4,9,19H,5-8,10H2,1-2H3
• InChIKey: OPFKHMYJEACWCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.022486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5746887
• LogD (pH = 7.4): 2.2711475
• Log P: 2.7162883
• 摩尔折射率: 102.1008 cm^3
• 极化性: 35.70466 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: 1.77
• LOG S: -2.1
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3