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

• ChemBase编号: 632473
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/c21-17(12-16-4-11-24(22,23)14-16)20-8-1-7-19(9-10-20)13-15-2-5-18-6-3-15/h2-6,11,16H,1,7-10,12-14H2
• InChIKey: DESQLCIGMBQVOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797073
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.701425
• LogD (pH = 7.4): -0.9837285
• Log P: -0.95974326
• 摩尔折射率: 93.6533 cm^3
• 极化性: 36.751705 Å^3
• 极化表面积: 70.58 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: -0.61
• LOG S: -1.24
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4