N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 689024
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CCC(=O)NCCc1nc(no1)CC)c1ccccc1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-2-13-19-16(24-21-13)10-11-18-14(23)8-9-15-20-17(22-25-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,23)
• InChIKey: WCLGDNLVAZABLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.784173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6652498
• LogD (pH = 7.4): 2.6652498
• Log P: 2.6652498
• 摩尔折射率: 102.6445 cm^3
• 极化性: 34.484787 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 8