2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 95626
• 分子式: C11H5BrF3N5O5S2
• 平均质量: 488.2171096
• 单一同位素质量: 486.88675695
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Sc1nnc(s1)NC(=O)CBr)[O-]
• Canonical SMILES: BrCC(=O)Nc1nnc(s1)Sc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C11H5BrF3N5O5S2/c12-3-7(21)16-9-17-18-10(27-9)26-8-5(19(22)23)1-4(11(13,14)15)2-6(8)20(24)25/h1-2H,3H2,(H,16,17,21)
• InChIKey: LUQXYNOZQSKHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]thio}-1,3,4-thiadiazol-2-yl)acetamide

登记号

• MDL号: MFCD01935174
• PubChem SID: 162082275
• PubChem CID: 2780125

理论计算性质

• Acid pKa: 10.265023
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.0239005
• LogD (pH = 7.4): 4.023345
• Log P: 4.0239077
• 摩尔折射率: 96.2427 cm^3
• 极化性: 33.523212 Å^3
• 极化表面积: 146.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true