1-(2,4-dimethylphenyl)-4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperazine

• ChemBase编号: 325924
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnc(o1)COC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-12-4-5-14(13(2)10-12)20-6-8-21(9-7-20)17(22)16-19-18-15(24-16)11-23-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: KLMQAFOIJZGSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperazine
• IUPAC传统名: 1-(2,4-dimethylphenyl)-4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperazine
• 别名: 1-(2,4-dimethylphenyl)-4-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3292319
• LogD (pH = 7.4): 1.3440562
• Log P: 1.3442487
• 摩尔折射率: 92.8577 cm^3
• 极化性: 33.607395 Å^3
• 极化表面积: 71.7 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: 0.9
• LOG S: -2.38
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4