3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 702972
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O5S/c1-24-15-4-2-3-14(10-15)19-7-6-18(11-17(19)21)16(20)9-13-5-8-25(22,23)12-13/h2-5,8,10,13H,6-7,9,11-12H2,1H3
• InChIKey: XLLXHBUKXICXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.654674
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9264683
• LogD (pH = 7.4): -0.92646825
• Log P: -0.92646825
• 摩尔折射率: 92.2541 cm^3
• 极化性: 36.21765 Å^3
• 极化表面积: 83.99 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: -0.08
• LOG S: -3.1
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4