3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 783288
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O3S/c20-17(13-15-7-12-23(21,22)14-15)19-9-4-8-18(10-11-19)16-5-2-1-3-6-16/h1-3,5-7,12,15H,4,8-11,13-14H2
• InChIKey: FDPQZNOOVFLKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.797027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3410028
• LogD (pH = 7.4): 0.42341736
• Log P: 0.42457622
• 摩尔折射率: 91.6961 cm^3
• 极化性: 35.420258 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3