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

• ChemBase编号: 350911
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H20N4O3S/c23-17(11-14-5-10-26(24,25)12-14)21-6-8-22(9-7-21)18-15-3-1-2-4-16(15)19-13-20-18/h1-5,10,13-14H,6-9,11-12H2
• InChIKey: CKCNEIVGVZECGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-{4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 14.792899
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3444143
• LogD (pH = 7.4): 0.40998518
• Log P: 0.41089073
• 摩尔折射率: 99.8867 cm^3
• 极化性: 39.290142 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3