1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase编号: 343905
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCC2=CCCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C18H22N2O2S/c1-23(21,22)17-9-7-16(8-10-17)18-19-12-14-20(18)13-11-15-5-3-2-4-6-15/h5,7-10,12,14H,2-4,6,11,13H2,1H3
• InChIKey: KZGPJLQWJUECSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methanesulfonylphenyl)-1H-imidazole
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methanesulfonylphenyl)imidazole
• 别名: 1-(2-cyclohex-1-en-1-ylethyl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.683208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4732163
• LogD (pH = 7.4): 3.0014005
• Log P: 3.0188494
• 摩尔折射率: 104.2877 cm^3
• 极化性: 37.069527 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.31
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5