N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 381424
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(nc(on1)CCC(=O)NCCOc1nonc1C)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCOc1nonc1C
• InChI: InChI=1S/C17H19N5O4/c1-11-5-3-4-6-13(11)16-19-15(25-21-16)8-7-14(23)18-9-10-24-17-12(2)20-26-22-17/h3-6H,7-10H2,1-2H3,(H,18,23)
• InChIKey: CLAJJQPCEQEYNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2678885
• LogD (pH = 7.4): 2.2678885
• Log P: 2.2678885
• 摩尔折射率: 105.0071 cm^3
• 极化性: 35.13433 Å^3
• 极化表面积: 116.17 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: 8
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8