1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 82293
• 分子式: C23H28OS
• 平均质量: 352.53282
• 单一同位素质量: 352.18608652
• SMILES: s1c(ccc1)/C=C/C(=O)c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC
• Canonical SMILES: CCc1cc2c(cc1C(=O)/C=C/c1cccs1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H28OS/c1-6-16-14-19-20(23(4,5)12-11-22(19,2)3)15-18(16)21(24)10-9-17-8-7-13-25-17/h7-10,13-15H,6,11-12H2,1-5H3
• InChIKey: LFZMOFCOCVBLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2-thienyl)prop-2-en-1-one

登记号

• MDL号: MFCD00122660
• PubChem SID: 162069412
• PubChem CID: 5708941

理论计算性质

• Acid pKa: 15.849392
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.3875833
• LogD (pH = 7.4): 7.3875833
• Log P: 7.3875833
• 摩尔折射率: 108.9387 cm^3
• 极化性: 41.460354 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false