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

• ChemBase编号: 686353
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H28N2O3S/c23-20(16-19-9-15-26(24,25)17-19)22-12-5-11-21(13-14-22)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,15,19H,4-5,8,10-14,16-17H2
• InChIKey: IAWHYZRYWLHNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(3-phenylpropyl)-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-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.797074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68771994
• LogD (pH = 7.4): 0.7878253
• Log P: 0.991159
• 摩尔折射率: 105.1662 cm^3
• 极化性: 41.24377 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6