4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-ethyl-2,2-dimethylpiperazine

• ChemBase编号: 862721
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O5/c1-4-23-8-7-22(12-20(23,2)3)19(24)15-10-26-18(21-15)11-25-14-5-6-16-17(9-14)28-13-27-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3
• InChIKey: QURPEVRKLOZWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-ethyl-2,2-dimethylpiperazine
• IUPAC传统名: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-ethyl-2,2-dimethylpiperazine
• 别名: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1-ethyl-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.048212145
• LogD (pH = 7.4): 1.5033631
• Log P: 1.763261
• 摩尔折射率: 101.2926 cm^3
• 极化性: 39.313515 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.86
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5