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

• ChemBase编号: 398253
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(onc1CNCc1cn(c2c1cccc2)CCC(=O)N)c1occc1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H19N5O3/c20-17(25)7-8-24-12-13(14-4-1-2-5-15(14)24)10-21-11-18-22-19(27-23-18)16-6-3-9-26-16/h1-6,9,12,21H,7-8,10-11H2,(H2,20,25)
• InChIKey: KGHZKCYDPUBRJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.325512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43651512
• LogD (pH = 7.4): 1.7662382
• Log P: 1.8986567
• 摩尔折射率: 110.1273 cm^3
• 极化性: 39.332367 Å^3
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.6
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 8