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

• ChemBase编号: 361179
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1nnc(o1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1nnc(o1)C
• InChI: InChI=1S/C17H20N6O3/c1-12-21-23(11-15(24)18-10-16-20-19-13(2)26-16)17(25)22(12)9-8-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,18,24)
• InChIKey: WPKWMKVCVMGKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.166877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3025113
• LogD (pH = 7.4): -0.30251777
• Log P: -0.3025112
• 摩尔折射率: 94.436 cm^3
• 极化性: 35.165787 Å^3
• 极化表面积: 103.93 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: 1
• Log P: -0.96
• LOG S: -2.29
• 极化表面积: 107.84 Å^2
• 可自由旋转的化学键: 7