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

• ChemBase编号: 543244
• 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(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/c1-14-12-18-5-3-16(14)19-6-2-7-20(9-8-19)17(21)11-15-4-10-24(22,23)13-15/h3-5,10,12,15H,2,6-9,11,13H2,1H3
• InChIKey: LUQJUQLPHNILGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.797029
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2641408
• LogD (pH = 7.4): -1.2039422
• Log P: -0.2796748
• 摩尔折射率: 94.5804 cm^3
• 极化性: 36.299267 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.27
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3