1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 82292
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: [N+](=O)(c1c(c(c(c(c1C)C(=O)/C=C/c1cccs1)C)[N+](=O)[O-])C(C)(C)C)[O-]
• Canonical SMILES: O=C(c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)/C=C/c1cccs1
• InChI: InChI=1S/C19H20N2O5S/c1-11-15(14(22)9-8-13-7-6-10-27-13)12(2)18(21(25)26)16(19(3,4)5)17(11)20(23)24/h6-10H,1-5H3
• InChIKey: CBBIVEJXKUKUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]-3-(2-thienyl)prop-2-en-1-one

登记号

• MDL号: MFCD00122659
• PubChem SID: 162069411
• PubChem CID: 5708940

理论计算性质

• Acid pKa: 15.403768
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.255074
• LogD (pH = 7.4): 6.255074
• Log P: 6.255074
• 摩尔折射率: 107.1646 cm^3
• 极化性: 38.596024 Å^3
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false