2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione

• ChemBase编号: 1291
• 分子式: C16H11F3N2O3S
• 平均质量: 368.3303496
• 单一同位素质量: 368.04424788
• SMILES: S=C1NC(=O)C(Cc2oc(c3c(cccc3)C(F)(F)F)cc2)C(=O)N1
• Canonical SMILES: S=C1NC(=O)C(C(=O)N1)Cc1ccc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)
• InChIKey: DNZPLHRZXUJATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione
• IUPAC传统名: @barbituric acid derivative
• 别名: Barbituric acid derivative

登记号

• PubChem SID: 46507405; 160964751
• PubChem CID: 3003157

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2949332
• LogD (pH = 7.4): 0.99407256
• Log P: 3.0895996
• 摩尔折射率: 86.7685 cm^3
• 极化性: 33.55734 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4149048

ALOGPS 2.1

• Log P: 3.19
• LOG S: -4.25
• 溶解度: 2.06e-02 g/l

详细说明

DrugBank - DB01496

Drug information: illicit; experimental