1-(3,5-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-2-one

• ChemBase编号: 591278
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N4O3/c1-4-5-15-19-20-17(25-15)18(24)21-6-7-22(16(23)11-21)14-9-12(2)8-13(3)10-14/h8-10H,4-7,11H2,1-3H3
• InChIKey: XXJHWCUBGSHHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.286978
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5300612
• LogD (pH = 7.4): 1.5300611
• Log P: 1.5300612
• 摩尔折射率: 94.5924 cm^3
• 极化性: 34.741302 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4