5-thia-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 119879
• 分子式: C11H10N2O2S
• 平均质量: 234.2743
• 单一同位素质量: 234.04629857
• SMILES: N12C(=O)c3c(NC(=O)C1CSC2)cccc3
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2C1CSC2
• InChI: InChI=1S/C11H10N2O2S/c14-10-9-5-16-6-13(9)11(15)7-3-1-2-4-8(7)12-10/h1-4,9H,5-6H2,(H,12,14)
• InChIKey: VFVDTMRBNJACAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-thia-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: 5-thia-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• 别名: 1,11a-dihydrobenzo[e]thiazolo[3,4-a][1,4]diazepine-5,11(3H,10H)-dione

登记号

• PubChem SID: 162108145
• PubChem CID: 12969700

理论计算性质

• Acid pKa: 11.960985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.338435
• LogD (pH = 7.4): 1.3384238
• Log P: 1.3384353
• 摩尔折射率: 63.2798 cm^3
• 极化性: 23.365292 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds