N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 349150
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N6O4/c1-11-15(20-26-19-11)25-9-8-17-14(23)10-21-12(2)18-22(16(21)24)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,23)
• InChIKey: WFMFSXAIWOBQSN-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}-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.41785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39889157
• LogD (pH = 7.4): 0.39889148
• Log P: 0.3988915
• 摩尔折射率: 91.3679 cm^3
• 极化性: 34.054222 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.53
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 7