3-[3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 742995
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-22-20(23-28-15)14-25-10-8-24(9-11-25)12-16-13-26(7-6-19(21)27)18-5-3-2-4-17(16)18/h2-5,13H,6-12,14H2,1H3,(H2,21,27)
• InChIKey: LYNGEWWORHHFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.97
• 极化表面积: 93.42 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.47388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2404478
• LogD (pH = 7.4): 0.53433514
• Log P: 1.2350186
• 摩尔折射率: 108.4203 cm^3
• 极化性: 42.094055 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7