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

• ChemBase编号: 493841
• 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)c1ccccc1)CC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1c(C)nn(c1=O)c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H22N6O3/c1-4-15-19-20-16(27-15)11-22(5-2)17(25)12-23-13(3)21-24(18(23)26)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: ZMJIRPYSSKFIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-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: 16.107607
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6233328
• LogD (pH = 7.4): 0.6233328
• Log P: 0.6233328
• 摩尔折射率: 99.1182 cm^3
• 极化性: 36.974495 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: 1.82
• LOG S: -3.46
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 7