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

• ChemBase编号: 748850
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H20N6O4/c1-12-21-24(13-6-3-2-4-7-13)18(26)23(12)11-16(25)19-10-15-20-17(28-22-15)14-8-5-9-27-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,19,25)
• InChIKey: MXXHOYZELDPDKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.222443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7723907
• LogD (pH = 7.4): 1.7723848
• Log P: 1.7723907
• 摩尔折射率: 98.4599 cm^3
• 极化性: 37.072525 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 6