2-[4-(2-methylpropyl)phenyl]-1-(5-methylthiophen-2-yl)propan-1-one

• ChemBase编号: 86296
• 分子式: C18H22OS
• 平均质量: 286.43168
• 单一同位素质量: 286.13913632
• SMILES: s1c(ccc1C)C(=O)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)c1ccc(s1)C)C)C
• InChI: InChI=1S/C18H22OS/c1-12(2)11-15-6-8-16(9-7-15)14(4)18(19)17-10-5-13(3)20-17/h5-10,12,14H,11H2,1-4H3
• InChIKey: VTNXPNVFBNHJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpropyl)phenyl]-1-(5-methylthiophen-2-yl)propan-1-one
• IUPAC传统名: 2-[4-(2-methylpropyl)phenyl]-1-(5-methylthiophen-2-yl)propan-1-one
• 别名: 2-(4-isobutylphenyl)-1-(5-methyl-2-thienyl)propan-1-one

登记号

• MDL号: MFCD01934657
• PubChem SID: 162073412
• PubChem CID: 2798402

理论计算性质

• Acid pKa: 14.158633
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.1565394
• LogD (pH = 7.4): 6.1565394
• Log P: 6.1565394
• 摩尔折射率: 86.4952 cm^3
• 极化性: 33.225338 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false