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

• ChemBase编号: 818992
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1nc(no1)CC)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nc(n(c1=O)c1ccccc1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C18H22N6O3/c1-4-15-19-16(27-21-15)11-22(5-2)17(25)12-23-18(26)24(13(3)20-23)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: ZCIURYYYLOJTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.49662
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6865163
• LogD (pH = 7.4): 2.6865163
• Log P: 2.6865163
• 摩尔折射率: 98.9924 cm^3
• 极化性: 36.978676 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 7