1-(4-methoxybenzoyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine

• ChemBase编号: 696428
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H20N2O5S/c1-24-14-4-2-13(3-5-14)18(22)20-6-8-21(9-7-20)19(23)17-16-15(12-27-17)25-10-11-26-16/h2-5,12H,6-11H2,1H3
• InChIKey: HGUHZNLKXBOKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4677691
• LogD (pH = 7.4): 1.4677693
• Log P: 1.4677693
• 摩尔折射率: 100.2321 cm^3
• 极化性: 37.819164 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3