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

• ChemBase编号: 691828
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N(Cc1nnc(o1)CC)C)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cn1nc(n(c1=O)CC)c1ccccc1)C
• InChI: InChI=1S/C18H22N6O3/c1-4-14-19-20-15(27-14)11-22(3)16(25)12-24-18(26)23(5-2)17(21-24)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: CJGJQMOACKUOGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.19
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: -0.03

JChem

• 摩尔折射率: 100.0111 cm^3
• 极化性: 36.980686 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
• Acid pKa: 15.5267315
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8195488
• LogD (pH = 7.4): 0.8195488
• Log P: 0.8195488